1-[(4-chlorophenyl)methyl]-3-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methylguanidine

C17H27ClN4 — CID 111131612

IUPAC1-[(4-chlorophenyl)methyl]-3-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methylguanidine
SMILESC/N=C(\NCCN(C(C)C)C1CC1)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H27ClN4/c1-13(2)22(16-8-9-16)11-10-20-17(19-3)21-12-14-4-6-15(18)7-5-14/h4-7,13,16H,8-12H2,1-3H3,(H2,19,20,21)
InChIKeyOVWSVEXTXAGUFM-UHFFFAOYSA-N
MW322.88 g/mol
LogP2.88
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-3-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methylguanidine

1-[(4-chlorophenyl)methyl]-3-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methylguanidine (PubChem CID 111131612) has the molecular formula C17H27ClN4 and a molecular weight of 322.88 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methylguanidine
PubChem CID111131612
Molecular FormulaC17H27ClN4
Molecular Weight322.88 g/mol
Exact Mass322.19
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methylguanidine
SMILESC/N=C(\NCCN(C(C)C)C1CC1)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H27ClN4/c1-13(2)22(16-8-9-16)11-10-20-17(19-3)21-12-14-4-6-15(18)7-5-14/h4-7,13,16H,8-12H2,1-3H3,(H2,19,20,21)
InChIKeyOVWSVEXTXAGUFM-UHFFFAOYSA-N
XLogP2.88
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.88
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
CID 111845839
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941144
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111901048
1-[(4-chlorophenyl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine
CID 111131330
1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978169
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111362209
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 111881739
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111215284
1-[(4-chlorophenyl)methyl]-2-methyl-3-propylguanidine
CID 111131872
1-[2-[butyl(methyl)amino]ethyl]-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111780665
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111864399
1-[(4-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111125183

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methylguanidine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methylguanidine (CID 111131612) is 1-[(4-chlorophenyl)methyl]-3-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methylguanidine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methylguanidine is C/N=C(\NCCN(C(C)C)C1CC1)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methylguanidine?
The InChIKey is OVWSVEXTXAGUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4/c1-13(2)22(16-8-9-16)11-10-20-17(19-3)21-12-14-4-6-15(18)7-5-14/h4-7,13,16H,8-12H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methylguanidine?
1-[(4-chlorophenyl)methyl]-3-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methylguanidine has a molecular weight of 322.88 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methylguanidine is sourced from PubChem (CID 111131612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).