1-(2-ethoxyethoxy)-4-methylbenzene;1-ethyl-4-(4-methylphenyl)piperazine;1-ethyl-4-(4-methylphenyl)piperidine;1-methoxy-4-methylbenzene;2-methyl-5-(4-methylpiperazin-1-yl)pyrazine;4-(4-methylphenyl)morpholine;1-(4-methylphenyl)piperidine;1-(5-methylpyrazin-2-yl)-4-propan-2-yl-1,4-diazepane;toluene — IUPAC name, SMILES, InChIKey & properties

Name: 1-(2-ethoxyethoxy)-4-methylbenzene;1-ethyl-4-(4-methylphenyl)piperazine;1-ethyl-4-(4-methylphenyl)piperidine;1-methoxy-4-methylbenzene;2-methyl-5-(4-methylpiperazin-1-yl)pyrazine;4-(4-methylphenyl)morpholine;1-(4-methylphenyl)piperidine;1-(5-methylpyrazin-2-yl)-4-propan-2-yl-1,4-diazepane;toluene — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 1-(2-ethoxyethoxy)-4-methylbenzene;1-ethyl-4-(4-methylphenyl)piperazine;1-ethyl-4-(4-methylphenyl)piperidine;1-methoxy-4-methylbenzene;2-methyl-5-(4-methylpiperazin-1-yl)pyrazine;4-(4-methylphenyl)morpholine;1-(4-methylphenyl)piperidine;1-(5-methylpyrazin-2-yl)-4-propan-2-yl-1,4-diazepane;toluene

1-(2-ethoxyethoxy)-4-methylbenzene;1-ethyl-4-(4-methylphenyl)piperazine;1-ethyl-4-(4-methylphenyl)piperidine;1-methoxy-4-methylbenzene;2-methyl-5-(4-methylpiperazin-1-yl)pyrazine;4-(4-methylphenyl)morpholine;1-(4-methylphenyl)piperidine;1-(5-methylpyrazin-2-yl)-4-propan-2-yl-1,4-diazepane;toluene (PubChem CID 158377799) has the molecular formula C99H145N13O4 and a molecular weight of 1581.34 g/mol. Its IUPAC name is 1-(2-ethoxyethoxy)-4-methylbenzene;1-ethyl-4-(4-methylphenyl)piperazine;1-ethyl-4-(4-methylphenyl)piperidine;1-methoxy-4-methylbenzene;2-methyl-5-(4-methylpiperazin-1-yl)pyrazine;4-(4-methylphenyl)morpholine;1-(4-methylphenyl)piperidine;1-(5-methylpyrazin-2-yl)-4-propan-2-yl-1,4-diazepane;toluene.

Molecular Properties

Compound Name	1-(2-ethoxyethoxy)-4-methylbenzene;1-ethyl-4-(4-methylphenyl)piperazine;1-ethyl-4-(4-methylphenyl)piperidine;1-methoxy-4-methylbenzene;2-methyl-5-(4-methylpiperazin-1-yl)pyrazine;4-(4-methylphenyl)morpholine;1-(4-methylphenyl)piperidine;1-(5-methylpyrazin-2-yl)-4-propan-2-yl-1,4-diazepane;toluene
PubChem CID	158377799
Molecular Formula	C99H145N13O4
Molecular Weight	1581.34 g/mol
Exact Mass	1580.15
IUPAC Name	1-(2-ethoxyethoxy)-4-methylbenzene;1-ethyl-4-(4-methylphenyl)piperazine;1-ethyl-4-(4-methylphenyl)piperidine;1-methoxy-4-methylbenzene;2-methyl-5-(4-methylpiperazin-1-yl)pyrazine;4-(4-methylphenyl)morpholine;1-(4-methylphenyl)piperidine;1-(5-methylpyrazin-2-yl)-4-propan-2-yl-1,4-diazepane;toluene
SMILES	CCN1CCC(c2ccc(C)cc2)CC1.CCN1CCN(c2ccc(C)cc2)CC1.CCOCCOc1ccc(C)cc1.COc1ccc(C)cc1.Cc1ccc(N2CCCCC2)cc1.Cc1ccc(N2CCOCC2)cc1.Cc1ccccc1.Cc1cnc(N2CCCN(C(C)C)CC2)cn1.Cc1cnc(N2CCN(C)CC2)cn1
InChI	InChI=1S/C14H21N.C13H22N4.C13H20N2.C12H17N.C11H15NO.C11H16O2.C10H16N4.C8H10O.C7H8/c1-3-15-10-8-14(9-11-15)13-6-4-12(2)5-7-13;1-11(2)16-5-4-6-17(8-7-16)13-10-14-12(3)9-15-13;1-3-14-8-10-15(11-9-14)13-6-4-12(2)5-7-13;1-11-5-7-12(8-6-11)13-9-3-2-4-10-13;1-10-2-4-11(5-3-10)12-6-8-13-9-7-12;1-3-12-8-9-13-11-6-4-10(2)5-7-11;1-9-7-12-10(8-11-9)14-5-3-13(2)4-6-14;1-7-3-5-8(9-2)6-4-7;1-7-5-3-2-4-6-7/h4-7,14H,3,8-11H2,1-2H3;9-11H,4-8H2,1-3H3;4-7H,3,8-11H2,1-2H3;5-8H,2-4,9-10H2,1H3;2-5H,6-9H2,1H3;4-7H,3,8-9H2,1-2H3;7-8H,3-6H2,1-2H3;3-6H,1-2H3;2-6H,1H3
InChIKey	GVKKVFUYTQWTEU-UHFFFAOYSA-N
XLogP	18.80
TPSA	117.64 Å²
H-Bond Donors
H-Bond Acceptors	17
Rotatable Bonds	15
Heavy Atoms	116
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1581.34
LogP ≤ 5	18.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethoxy)-4-methylbenzene;1-ethyl-4-(4-methylphenyl)piperazine;1-ethyl-4-(4-methylphenyl)piperidine;1-methoxy-4-methylbenzene;2-methyl-5-(4-methylpiperazin-1-yl)pyrazine;4-(4-methylphenyl)morpholine;1-(4-methylphenyl)piperidine;1-(5-methylpyrazin-2-yl)-4-propan-2-yl-1,4-diazepane;toluene?

The IUPAC name of 1-(2-ethoxyethoxy)-4-methylbenzene;1-ethyl-4-(4-methylphenyl)piperazine;1-ethyl-4-(4-methylphenyl)piperidine;1-methoxy-4-methylbenzene;2-methyl-5-(4-methylpiperazin-1-yl)pyrazine;4-(4-methylphenyl)morpholine;1-(4-methylphenyl)piperidine;1-(5-methylpyrazin-2-yl)-4-propan-2-yl-1,4-diazepane;toluene (CID 158377799) is 1-(2-ethoxyethoxy)-4-methylbenzene;1-ethyl-4-(4-methylphenyl)piperazine;1-ethyl-4-(4-methylphenyl)piperidine;1-methoxy-4-methylbenzene;2-methyl-5-(4-methylpiperazin-1-yl)pyrazine;4-(4-methylphenyl)morpholine;1-(4-methylphenyl)piperidine;1-(5-methylpyrazin-2-yl)-4-propan-2-yl-1,4-diazepane;toluene.

What is the SMILES notation for 1-(2-ethoxyethoxy)-4-methylbenzene;1-ethyl-4-(4-methylphenyl)piperazine;1-ethyl-4-(4-methylphenyl)piperidine;1-methoxy-4-methylbenzene;2-methyl-5-(4-methylpiperazin-1-yl)pyrazine;4-(4-methylphenyl)morpholine;1-(4-methylphenyl)piperidine;1-(5-methylpyrazin-2-yl)-4-propan-2-yl-1,4-diazepane;toluene?

The canonical SMILES for 1-(2-ethoxyethoxy)-4-methylbenzene;1-ethyl-4-(4-methylphenyl)piperazine;1-ethyl-4-(4-methylphenyl)piperidine;1-methoxy-4-methylbenzene;2-methyl-5-(4-methylpiperazin-1-yl)pyrazine;4-(4-methylphenyl)morpholine;1-(4-methylphenyl)piperidine;1-(5-methylpyrazin-2-yl)-4-propan-2-yl-1,4-diazepane;toluene is CCN1CCC(c2ccc(C)cc2)CC1.CCN1CCN(c2ccc(C)cc2)CC1.CCOCCOc1ccc(C)cc1.COc1ccc(C)cc1.Cc1ccc(N2CCCCC2)cc1.Cc1ccc(N2CCOCC2)cc1.Cc1ccccc1.Cc1cnc(N2CCCN(C(C)C)CC2)cn1.Cc1cnc(N2CCN(C)CC2)cn1.

What is the InChIKey of 1-(2-ethoxyethoxy)-4-methylbenzene;1-ethyl-4-(4-methylphenyl)piperazine;1-ethyl-4-(4-methylphenyl)piperidine;1-methoxy-4-methylbenzene;2-methyl-5-(4-methylpiperazin-1-yl)pyrazine;4-(4-methylphenyl)morpholine;1-(4-methylphenyl)piperidine;1-(5-methylpyrazin-2-yl)-4-propan-2-yl-1,4-diazepane;toluene?

The InChIKey is GVKKVFUYTQWTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N.C13H22N4.C13H20N2.C12H17N.C11H15NO.C11H16O2.C10H16N4.C8H10O.C7H8/c1-3-15-10-8-14(9-11-15)13-6-4-12(2)5-7-13;1-11(2)16-5-4-6-17(8-7-16)13-10-14-12(3)9-15-13;1-3-14-8-10-15(11-9-14)13-6-4-12(2)5-7-13;1-11-5-7-12(8-6-11)13-9-3-2-4-10-13;1-10-2-4-11(5-3-10)12-6-8-13-9-7-12;1-3-12-8-9-13-11-6-4-10(2)5-7-11;1-9-7-12-10(8-11-9)14-5-3-13(2)4-6-14;1-7-3-5-8(9-2)6-4-7;1-7-5-3-2-4-6-7/h4-7,14H,3,8-11H2,1-2H3;9-11H,4-8H2,1-3H3;4-7H,3,8-11H2,1-2H3;5-8H,2-4,9-10H2,1H3;2-5H,6-9H2,1H3;4-7H,3,8-9H2,1-2H3;7-8H,3-6H2,1-2H3;3-6H,1-2H3;2-6H,1H3.

What are the key properties of 1-(2-ethoxyethoxy)-4-methylbenzene;1-ethyl-4-(4-methylphenyl)piperazine;1-ethyl-4-(4-methylphenyl)piperidine;1-methoxy-4-methylbenzene;2-methyl-5-(4-methylpiperazin-1-yl)pyrazine;4-(4-methylphenyl)morpholine;1-(4-methylphenyl)piperidine;1-(5-methylpyrazin-2-yl)-4-propan-2-yl-1,4-diazepane;toluene?

Where does this data come from?

All data for 1-(2-ethoxyethoxy)-4-methylbenzene;1-ethyl-4-(4-methylphenyl)piperazine;1-ethyl-4-(4-methylphenyl)piperidine;1-methoxy-4-methylbenzene;2-methyl-5-(4-methylpiperazin-1-yl)pyrazine;4-(4-methylphenyl)morpholine;1-(4-methylphenyl)piperidine;1-(5-methylpyrazin-2-yl)-4-propan-2-yl-1,4-diazepane;toluene is sourced from PubChem (CID 158377799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).