1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine

Name: 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₁H₂₇N₃O — CID 111558479

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine

SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCC1CC1c1ccccc1

InChIInChI=1S/C21H27N3O/c1-3-22-21(23-14-16-9-11-19(25-2)12-10-16)24-15-18-13-20(18)17-7-5-4-6-8-17/h4-12,18,20H,3,13-15H2,1-2H3,(H2,22,23,24)

InChIKeyXZXIVQSLBSHADF-UHFFFAOYSA-N

MW337.47 g/mol

LogP3.55

Rot. Bonds7

About 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine

1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine (PubChem CID 111558479) has the molecular formula C₂₁H₂₇N₃O and a molecular weight of 337.47 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine.

Molecular Properties

Compound Name	1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine
PubChem CID	111558479
Molecular Formula	C₂₁H₂₇N₃O
Molecular Weight	337.47 g/mol
Exact Mass	337.22
IUPAC Name	1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine
SMILES	CCN/C(=N\Cc1ccc(OC)cc1)NCC1CC1c1ccccc1
InChI	InChI=1S/C21H27N3O/c1-3-22-21(23-14-16-9-11-19(25-2)12-10-16)24-15-18-13-20(18)17-7-5-4-6-8-17/h4-12,18,20H,3,13-15H2,1-2H3,(H2,22,23,24)
InChIKey	XZXIVQSLBSHADF-UHFFFAOYSA-N
XLogP	3.55
TPSA	45.65 Å²
H-Bond Donors	2
H-Bond Acceptors	2
Rotatable Bonds	7
Heavy Atoms	25
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.47
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine?

The IUPAC name of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine (CID 111558479) is 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine.

What is the SMILES notation for 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine?

The canonical SMILES for 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine is CCN/C(=N\Cc1ccc(OC)cc1)NCC1CC1c1ccccc1.

What is the InChIKey of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine?

The InChIKey is XZXIVQSLBSHADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-3-22-21(23-14-16-9-11-19(25-2)12-10-16)24-15-18-13-20(18)17-7-5-4-6-8-17/h4-12,18,20H,3,13-15H2,1-2H3,(H2,22,23,24).

What are the key properties of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine?

1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine has a molecular weight of 337.47 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine is sourced from PubChem (CID 111558479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 111558479 — identifiers, structure, computed properties (public domain)

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