ethane;6-(3-methylhept-4-en-3-yl)-N'-phenylcyclohexa-1,3-diene-1-carboximidamide;2-methyl-N-phenoxy-N-propan-2-ylaniline;prop-1-en-2-ylbenzene

C48H63N3O — CID 143249397

IUPACethane;6-(3-methylhept-4-en-3-yl)-N'-phenylcyclohexa-1,3-diene-1-carboximidamide;2-methyl-N-phenoxy-N-propan-2-ylaniline;prop-1-en-2-ylbenzene
SMILESC=C(C)c1ccccc1.CC.CCC=CC(C)(CC)C1CC=CC=C1/C(N)=N/c1ccccc1.Cc1ccccc1N(Oc1ccccc1)C(C)C
InChIInChI=1S/C21H28N2.C16H19NO.C9H10.C2H6/c1-4-6-16-21(3,5-2)19-15-11-10-14-18(19)20(22)23-17-12-8-7-9-13-17;1-13(2)17(16-12-8-7-9-14(16)3)18-15-10-5-4-6-11-15;1-8(2)9-6-4-3-5-7-9;1-2/h6-14,16,19H,4-5,15H2,1-3H3,(H2,22,23);4-13H,1-3H3;3-7H,1H2,2H3;1-2H3
InChIKeyMGBVBIYRBKOIFU-UHFFFAOYSA-N
MW698.05 g/mol
LogP13.51
Rot. Bonds11

About ethane;6-(3-methylhept-4-en-3-yl)-N'-phenylcyclohexa-1,3-diene-1-carboximidamide;2-methyl-N-phenoxy-N-propan-2-ylaniline;prop-1-en-2-ylbenzene

ethane;6-(3-methylhept-4-en-3-yl)-N'-phenylcyclohexa-1,3-diene-1-carboximidamide;2-methyl-N-phenoxy-N-propan-2-ylaniline;prop-1-en-2-ylbenzene (PubChem CID 143249397) has the molecular formula C48H63N3O and a molecular weight of 698.05 g/mol. Its IUPAC name is ethane;6-(3-methylhept-4-en-3-yl)-N'-phenylcyclohexa-1,3-diene-1-carboximidamide;2-methyl-N-phenoxy-N-propan-2-ylaniline;prop-1-en-2-ylbenzene.

Molecular Properties

Compound Nameethane;6-(3-methylhept-4-en-3-yl)-N'-phenylcyclohexa-1,3-diene-1-carboximidamide;2-methyl-N-phenoxy-N-propan-2-ylaniline;prop-1-en-2-ylbenzene
PubChem CID143249397
Molecular FormulaC48H63N3O
Molecular Weight698.05 g/mol
Exact Mass697.50
IUPAC Nameethane;6-(3-methylhept-4-en-3-yl)-N'-phenylcyclohexa-1,3-diene-1-carboximidamide;2-methyl-N-phenoxy-N-propan-2-ylaniline;prop-1-en-2-ylbenzene
SMILESC=C(C)c1ccccc1.CC.CCC=CC(C)(CC)C1CC=CC=C1/C(N)=N/c1ccccc1.Cc1ccccc1N(Oc1ccccc1)C(C)C
InChIInChI=1S/C21H28N2.C16H19NO.C9H10.C2H6/c1-4-6-16-21(3,5-2)19-15-11-10-14-18(19)20(22)23-17-12-8-7-9-13-17;1-13(2)17(16-12-8-7-9-14(16)3)18-15-10-5-4-6-11-15;1-8(2)9-6-4-3-5-7-9;1-2/h6-14,16,19H,4-5,15H2,1-3H3,(H2,22,23);4-13H,1-3H3;3-7H,1H2,2H3;1-2H3
InChIKeyMGBVBIYRBKOIFU-UHFFFAOYSA-N
XLogP13.51
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.05
LogP ≤ 513.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;6-(3-methylhept-4-en-3-yl)-N'-phenylcyclohexa-1,3-diene-1-carboximidamide;2-methyl-N-phenoxy-N-propan-2-ylaniline;prop-1-en-2-ylbenzene?
The IUPAC name of ethane;6-(3-methylhept-4-en-3-yl)-N'-phenylcyclohexa-1,3-diene-1-carboximidamide;2-methyl-N-phenoxy-N-propan-2-ylaniline;prop-1-en-2-ylbenzene (CID 143249397) is ethane;6-(3-methylhept-4-en-3-yl)-N'-phenylcyclohexa-1,3-diene-1-carboximidamide;2-methyl-N-phenoxy-N-propan-2-ylaniline;prop-1-en-2-ylbenzene.
What is the SMILES notation for ethane;6-(3-methylhept-4-en-3-yl)-N'-phenylcyclohexa-1,3-diene-1-carboximidamide;2-methyl-N-phenoxy-N-propan-2-ylaniline;prop-1-en-2-ylbenzene?
The canonical SMILES for ethane;6-(3-methylhept-4-en-3-yl)-N'-phenylcyclohexa-1,3-diene-1-carboximidamide;2-methyl-N-phenoxy-N-propan-2-ylaniline;prop-1-en-2-ylbenzene is C=C(C)c1ccccc1.CC.CCC=CC(C)(CC)C1CC=CC=C1/C(N)=N/c1ccccc1.Cc1ccccc1N(Oc1ccccc1)C(C)C.
What is the InChIKey of ethane;6-(3-methylhept-4-en-3-yl)-N'-phenylcyclohexa-1,3-diene-1-carboximidamide;2-methyl-N-phenoxy-N-propan-2-ylaniline;prop-1-en-2-ylbenzene?
The InChIKey is MGBVBIYRBKOIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2.C16H19NO.C9H10.C2H6/c1-4-6-16-21(3,5-2)19-15-11-10-14-18(19)20(22)23-17-12-8-7-9-13-17;1-13(2)17(16-12-8-7-9-14(16)3)18-15-10-5-4-6-11-15;1-8(2)9-6-4-3-5-7-9;1-2/h6-14,16,19H,4-5,15H2,1-3H3,(H2,22,23);4-13H,1-3H3;3-7H,1H2,2H3;1-2H3.
What are the key properties of ethane;6-(3-methylhept-4-en-3-yl)-N'-phenylcyclohexa-1,3-diene-1-carboximidamide;2-methyl-N-phenoxy-N-propan-2-ylaniline;prop-1-en-2-ylbenzene?
ethane;6-(3-methylhept-4-en-3-yl)-N'-phenylcyclohexa-1,3-diene-1-carboximidamide;2-methyl-N-phenoxy-N-propan-2-ylaniline;prop-1-en-2-ylbenzene has a molecular weight of 698.05 g/mol, XLogP of 13.51, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-(3-methylhept-4-en-3-yl)-N'-phenylcyclohexa-1,3-diene-1-carboximidamide;2-methyl-N-phenoxy-N-propan-2-ylaniline;prop-1-en-2-ylbenzene is sourced from PubChem (CID 143249397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).