1-[(4-chlorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine

C18H27ClN4 — CID 111293891

IUPAC1-[(4-chlorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCC1CCN(C2CC2)C1)N(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H27ClN4/c1-20-18(22(2)12-14-3-5-16(19)6-4-14)21-11-15-9-10-23(13-15)17-7-8-17/h3-6,15,17H,7-13H2,1-2H3,(H,20,21)
InChIKeyPOGDUBUEPNXADQ-UHFFFAOYSA-N
MW334.89 g/mol
LogP2.83
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine

1-[(4-chlorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine (PubChem CID 111293891) has the molecular formula C18H27ClN4 and a molecular weight of 334.89 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine
PubChem CID111293891
Molecular FormulaC18H27ClN4
Molecular Weight334.89 g/mol
Exact Mass334.19
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCC1CCN(C2CC2)C1)N(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H27ClN4/c1-20-18(22(2)12-14-3-5-16(19)6-4-14)21-11-15-9-10-23(13-15)17-7-8-17/h3-6,15,17H,7-13H2,1-2H3,(H,20,21)
InChIKeyPOGDUBUEPNXADQ-UHFFFAOYSA-N
XLogP2.83
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.89
LogP ≤ 52.83
H-Bond Donors ≤ 51
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-[(3-chlorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine
CID 111305605
3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111272143
1-[(2-chloro-6-fluorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine
CID 119131674
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111305509
1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111294108
1,2-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299845
3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273800
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111274930
2-[(4-chlorophenyl)methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111131773
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111293041
3-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299723
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111283074

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine (CID 111293891) is 1-[(4-chlorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine is C/N=C(\NCC1CCN(C2CC2)C1)N(C)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine?
The InChIKey is POGDUBUEPNXADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4/c1-20-18(22(2)12-14-3-5-16(19)6-4-14)21-11-15-9-10-23(13-15)17-7-8-17/h3-6,15,17H,7-13H2,1-2H3,(H,20,21).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine?
1-[(4-chlorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine has a molecular weight of 334.89 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111293891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).