1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine

C20H31ClN4O — CID 111640486

IUPAC1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
SMILESC/N=C(\NCCCCN1CCOCC1)NCC1(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H31ClN4O/c1-22-19(23-9-2-3-10-25-11-13-26-14-12-25)24-16-20(7-8-20)17-5-4-6-18(21)15-17/h4-6,15H,2-3,7-14,16H2,1H3,(H2,22,23,24)
InChIKeyWUQSOGUZIBOHCX-UHFFFAOYSA-N
MW378.95 g/mol
LogP2.65
Rot. Bonds8

About 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine

1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine (PubChem CID 111640486) has the molecular formula C20H31ClN4O and a molecular weight of 378.95 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine.

Molecular Properties

Compound Name1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
PubChem CID111640486
Molecular FormulaC20H31ClN4O
Molecular Weight378.95 g/mol
Exact Mass378.22
IUPAC Name1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
SMILESC/N=C(\NCCCCN1CCOCC1)NCC1(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H31ClN4O/c1-22-19(23-9-2-3-10-25-11-13-26-14-12-25)24-16-20(7-8-20)17-5-4-6-18(21)15-17/h4-6,15H,2-3,7-14,16H2,1H3,(H2,22,23,24)
InChIKeyWUQSOGUZIBOHCX-UHFFFAOYSA-N
XLogP2.65
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.95
LogP ≤ 52.65
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'}

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Related Compounds

1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111081178
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111639689
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111640054
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111572799
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111639414
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111640392
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111856740
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111640277
methyl 5-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111640483
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111640274
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111640148
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
CID 111640177

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine?
The IUPAC name of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine (CID 111640486) is 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine.
What is the SMILES notation for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine?
The canonical SMILES for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine is C/N=C(\NCCCCN1CCOCC1)NCC1(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine?
The InChIKey is WUQSOGUZIBOHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN4O/c1-22-19(23-9-2-3-10-25-11-13-26-14-12-25)24-16-20(7-8-20)17-5-4-6-18(21)15-17/h4-6,15H,2-3,7-14,16H2,1H3,(H2,22,23,24).
What are the key properties of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine?
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine has a molecular weight of 378.95 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine is sourced from PubChem (CID 111640486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).