1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine

C22H38N4O2 — CID 111319044

IUPAC1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESCCCOc1ccc(C/N=C(\NCC)NC2CCN(C(C)C)CC2)cc1OC
InChIInChI=1S/C22H38N4O2/c1-6-14-28-20-9-8-18(15-21(20)27-5)16-24-22(23-7-2)25-19-10-12-26(13-11-19)17(3)4/h8-9,15,17,19H,6-7,10-14,16H2,1-5H3,(H2,23,24,25)
InChIKeyNLGYGTDJNCZGOV-UHFFFAOYSA-N
MW390.57 g/mol
LogP3.41
Rot. Bonds9

About 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine

1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (PubChem CID 111319044) has the molecular formula C22H38N4O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
PubChem CID111319044
Molecular FormulaC22H38N4O2
Molecular Weight390.57 g/mol
Exact Mass390.30
IUPAC Name1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESCCCOc1ccc(C/N=C(\NCC)NC2CCN(C(C)C)CC2)cc1OC
InChIInChI=1S/C22H38N4O2/c1-6-14-28-20-9-8-18(15-21(20)27-5)16-24-22(23-7-2)25-19-10-12-26(13-11-19)17(3)4/h8-9,15,17,19H,6-7,10-14,16H2,1-5H3,(H2,23,24,25)
InChIKeyNLGYGTDJNCZGOV-UHFFFAOYSA-N
XLogP3.41
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111784366
1-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316232
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111838042
methyl 5-[[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111318509
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111916173
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316742
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111319344
2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319213
1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316353
2-[(3-butoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318069
1-ethyl-2-(naphthalen-2-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316730
1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111784320

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (CID 111319044) is 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is CCCOc1ccc(C/N=C(\NCC)NC2CCN(C(C)C)CC2)cc1OC.
What is the InChIKey of 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The InChIKey is NLGYGTDJNCZGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O2/c1-6-14-28-20-9-8-18(15-21(20)27-5)16-24-22(23-7-2)25-19-10-12-26(13-11-19)17(3)4/h8-9,15,17,19H,6-7,10-14,16H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine has a molecular weight of 390.57 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111319044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).