1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine

C21H35N3O2 — CID 111392169

IUPAC1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(COC(C)C)c1)NCCCOCC1CC1
InChIInChI=1S/C21H35N3O2/c1-4-22-21(23-11-6-12-25-15-18-9-10-18)24-14-19-7-5-8-20(13-19)16-26-17(2)3/h5,7-8,13,17-18H,4,6,9-12,14-16H2,1-3H3,(H2,22,23,24)
InChIKeyFGZLXMGNSLBDHZ-UHFFFAOYSA-N
MW361.53 g/mol
LogP3.48
Rot. Bonds12

About 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine

1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine (PubChem CID 111392169) has the molecular formula C21H35N3O2 and a molecular weight of 361.53 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
PubChem CID111392169
Molecular FormulaC21H35N3O2
Molecular Weight361.53 g/mol
Exact Mass361.27
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(COC(C)C)c1)NCCCOCC1CC1
InChIInChI=1S/C21H35N3O2/c1-4-22-21(23-11-6-12-25-15-18-9-10-18)24-14-19-7-5-8-20(13-19)16-26-17(2)3/h5,7-8,13,17-18H,4,6,9-12,14-16H2,1-3H3,(H2,22,23,24)
InChIKeyFGZLXMGNSLBDHZ-UHFFFAOYSA-N
XLogP3.48
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249688
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111643112
1-ethyl-3-(4-methylsulfanylbutyl)-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111628108
3-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111392184
N-[3-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111391097
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393138
1-[3-(cyclopropylmethoxy)propyl]-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine
CID 111391017
N-tert-butyl-3-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111393343
1-cyclopentyl-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 110990727
1-[3-(cyclopropylmethoxy)propyl]-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111391016
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111409469
1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644325

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine (CID 111392169) is 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(COC(C)C)c1)NCCCOCC1CC1.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine?
The InChIKey is FGZLXMGNSLBDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O2/c1-4-22-21(23-11-6-12-25-15-18-9-10-18)24-14-19-7-5-8-20(13-19)16-26-17(2)3/h5,7-8,13,17-18H,4,6,9-12,14-16H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine?
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine has a molecular weight of 361.53 g/mol, XLogP of 3.48, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111392169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).