2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine

C18H29ClN4 — CID 111640072

IUPAC2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine
SMILESCCN/C(=N\CC1(c2cccc(Cl)c2)CC1)NCCCN(C)C
InChIInChI=1S/C18H29ClN4/c1-4-20-17(21-11-6-12-23(2)3)22-14-18(9-10-18)15-7-5-8-16(19)13-15/h5,7-8,13H,4,6,9-12,14H2,1-3H3,(H2,20,21,22)
InChIKeyXPFLBLRBZQNBIS-UHFFFAOYSA-N
MW336.91 g/mol
LogP2.88
Rot. Bonds8

About 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine

2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine (PubChem CID 111640072) has the molecular formula C18H29ClN4 and a molecular weight of 336.91 g/mol. Its IUPAC name is 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine
PubChem CID111640072
Molecular FormulaC18H29ClN4
Molecular Weight336.91 g/mol
Exact Mass336.21
IUPAC Name2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine
SMILESCCN/C(=N\CC1(c2cccc(Cl)c2)CC1)NCCCN(C)C
InChIInChI=1S/C18H29ClN4/c1-4-20-17(21-11-6-12-23(2)3)22-14-18(9-10-18)15-7-5-8-16(19)13-15/h5,7-8,13H,4,6,9-12,14H2,1-3H3,(H2,20,21,22)
InChIKeyXPFLBLRBZQNBIS-UHFFFAOYSA-N
XLogP2.88
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.91
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine 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

2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110973566
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111771965
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethylguanidine
CID 111639980
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111640061
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111404247
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111640505
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111640065
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179536
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111639137
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111986702
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111640512
1-butyl-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111640337

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine?
The IUPAC name of 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine (CID 111640072) is 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine.
What is the SMILES notation for 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine?
The canonical SMILES for 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine is CCN/C(=N\CC1(c2cccc(Cl)c2)CC1)NCCCN(C)C.
What is the InChIKey of 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine?
The InChIKey is XPFLBLRBZQNBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN4/c1-4-20-17(21-11-6-12-23(2)3)22-14-18(9-10-18)15-7-5-8-16(19)13-15/h5,7-8,13H,4,6,9-12,14H2,1-3H3,(H2,20,21,22).
What are the key properties of 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine?
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine has a molecular weight of 336.91 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine is sourced from PubChem (CID 111640072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).