1-[(3-chlorophenyl)methyl]-3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1,2-dimethylguanidine

C17H27ClN4 — CID 111305277

IUPAC1-[(3-chlorophenyl)methyl]-3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCC(C1CC1)N(C)C)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C17H27ClN4/c1-19-17(20-11-16(21(2)3)14-8-9-14)22(4)12-13-6-5-7-15(18)10-13/h5-7,10,14,16H,8-9,11-12H2,1-4H3,(H,19,20)
InChIKeyQPSVVQUNPZRXND-UHFFFAOYSA-N
MW322.88 g/mol
LogP2.69
Rot. Bonds6

About 1-[(3-chlorophenyl)methyl]-3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1,2-dimethylguanidine

1-[(3-chlorophenyl)methyl]-3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1,2-dimethylguanidine (PubChem CID 111305277) has the molecular formula C17H27ClN4 and a molecular weight of 322.88 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1,2-dimethylguanidine
PubChem CID111305277
Molecular FormulaC17H27ClN4
Molecular Weight322.88 g/mol
Exact Mass322.19
IUPAC Name1-[(3-chlorophenyl)methyl]-3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCC(C1CC1)N(C)C)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C17H27ClN4/c1-19-17(20-11-16(21(2)3)14-8-9-14)22(4)12-13-6-5-7-15(18)10-13/h5-7,10,14,16H,8-9,11-12H2,1-4H3,(H,19,20)
InChIKeyQPSVVQUNPZRXND-UHFFFAOYSA-N
XLogP2.69
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.88
LogP ≤ 52.69
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

3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111271457
3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299651
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
CID 119132004
1-[(3-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine
CID 111305885
N-[2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111305504
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine
CID 111305491
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111305522
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111305509
3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111281256
1-[(3-chlorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine
CID 111305605
1-[(3-chlorophenyl)methyl]-3-(2-ethylsulfonylethyl)-1,2-dimethylguanidine
CID 111305247
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]-3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1,2-dimethylguanidine?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1,2-dimethylguanidine (CID 111305277) is 1-[(3-chlorophenyl)methyl]-3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1,2-dimethylguanidine is C/N=C(\NCC(C1CC1)N(C)C)N(C)Cc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1,2-dimethylguanidine?
The InChIKey is QPSVVQUNPZRXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4/c1-19-17(20-11-16(21(2)3)14-8-9-14)22(4)12-13-6-5-7-15(18)10-13/h5-7,10,14,16H,8-9,11-12H2,1-4H3,(H,19,20).
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1,2-dimethylguanidine?
1-[(3-chlorophenyl)methyl]-3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1,2-dimethylguanidine has a molecular weight of 322.88 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111305277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).