1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine

C16H25ClN4 — CID 111305509

IUPAC1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
SMILESC/N=C(\NCC1CCN(C)C1)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C16H25ClN4/c1-18-16(19-10-14-7-8-20(2)11-14)21(3)12-13-5-4-6-15(17)9-13/h4-6,9,14H,7-8,10-12H2,1-3H3,(H,18,19)
InChIKeyGPGDJNIMUHTHGR-UHFFFAOYSA-N
MW308.86 g/mol
LogP2.30
Rot. Bonds4

About 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine

1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 111305509) has the molecular formula C16H25ClN4 and a molecular weight of 308.86 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
PubChem CID111305509
Molecular FormulaC16H25ClN4
Molecular Weight308.86 g/mol
Exact Mass308.18
IUPAC Name1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
SMILESC/N=C(\NCC1CCN(C)C1)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C16H25ClN4/c1-18-16(19-10-14-7-8-20(2)11-14)21(3)12-13-5-4-6-15(17)9-13/h4-6,9,14H,7-8,10-12H2,1-3H3,(H,18,19)
InChIKeyGPGDJNIMUHTHGR-UHFFFAOYSA-N
XLogP2.30
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.86
LogP ≤ 52.30
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
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111285561
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111305606
1,2-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299845
1-[(4-chlorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine
CID 111293891
1-[(3-chlorophenyl)methyl]-3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1,2-dimethylguanidine
CID 111305277
1-[(3-chlorophenyl)methyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1,2-dimethylguanidine
CID 111305473
1-benzyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine
CID 110951116
1-benzyl-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 110950647
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111286363
N-[2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111305504
1-[(3-chlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 119132025

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine (CID 111305509) is 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine is C/N=C(\NCC1CCN(C)C1)N(C)Cc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is GPGDJNIMUHTHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4/c1-18-16(19-10-14-7-8-20(2)11-14)21(3)12-13-5-4-6-15(17)9-13/h4-6,9,14H,7-8,10-12H2,1-3H3,(H,18,19).
What are the key properties of 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 308.86 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111305509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).