2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-cyclopropyl-1-methylguanidine

C18H27ClN4 — CID 119043481

IUPAC2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-cyclopropyl-1-methylguanidine
SMILESCN1CCCC(C/N=C(\N)N(C)C2CC2)C1c1cccc(Cl)c1
InChIInChI=1S/C18H27ClN4/c1-22-10-4-6-14(12-21-18(20)23(2)16-8-9-16)17(22)13-5-3-7-15(19)11-13/h3,5,7,11,14,16-17H,4,6,8-10,12H2,1-2H3,(H2,20,21)
InChIKeyXCJFIBMJSUDHRY-UHFFFAOYSA-N
MW334.89 g/mol
LogP3.13
Rot. Bonds4

About 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-cyclopropyl-1-methylguanidine

2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-cyclopropyl-1-methylguanidine (PubChem CID 119043481) has the molecular formula C18H27ClN4 and a molecular weight of 334.89 g/mol. Its IUPAC name is 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-cyclopropyl-1-methylguanidine.

Molecular Properties

Compound Name2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-cyclopropyl-1-methylguanidine
PubChem CID119043481
Molecular FormulaC18H27ClN4
Molecular Weight334.89 g/mol
Exact Mass334.19
IUPAC Name2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-cyclopropyl-1-methylguanidine
SMILESCN1CCCC(C/N=C(\N)N(C)C2CC2)C1c1cccc(Cl)c1
InChIInChI=1S/C18H27ClN4/c1-22-10-4-6-14(12-21-18(20)23(2)16-8-9-16)17(22)13-5-3-7-15(19)11-13/h3,5,7,11,14,16-17H,4,6,8-10,12H2,1-2H3,(H2,20,21)
InChIKeyXCJFIBMJSUDHRY-UHFFFAOYSA-N
XLogP3.13
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.89
LogP ≤ 53.13
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

6-(3-Chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-1,6-dihydro-1,3,5-triazine-2,4-diamine
CID 17060772
2-(3-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-2H-1,3,5-triazine-4,6-diamine
CID 6624554
5-(3-Chlorophenyl)-1-methyl-4,5-dihydroimidazol-2-amine
CID 44371829
1-[(4-Chlorophenyl)methyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
CID 45483583
1-[(4-Chlorophenyl)methyl]-6-cyclopropyl-6-methyl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 56658454
1-[(4-Chlorophenyl)methyl]-6-ethyl-6-methyl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 56675714
[2-(3-Chlorophenyl)-1-methylpiperidin-3-yl]methanamine
CID 54594821
2-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-cyclopropyl-1-methylguanidine
CID 121533510
1-[(3-Chloro-4-fluorophenyl)methyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
CID 66765029
N'-[N'-[(3-chlorophenyl)methyl]carbamimidoyl]-4,4-difluoropiperidine-1-carboximidamide
CID 145179780
N'-[N'-[(3-chlorophenyl)methyl]carbamimidoyl]-4,4-difluoropiperidine-1-carboximidamide
CID 173976223
N'-[(E)-1-[2-(3-chloro-4-fluorophenyl)piperidin-1-yl]-2-fluoroprop-1-enyl]-N-methylidenecarbamimidoyl chloride
CID 174028301

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-cyclopropyl-1-methylguanidine?
The IUPAC name of 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-cyclopropyl-1-methylguanidine (CID 119043481) is 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-cyclopropyl-1-methylguanidine.
What is the SMILES notation for 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-cyclopropyl-1-methylguanidine?
The canonical SMILES for 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-cyclopropyl-1-methylguanidine is CN1CCCC(C/N=C(\N)N(C)C2CC2)C1c1cccc(Cl)c1.
What is the InChIKey of 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-cyclopropyl-1-methylguanidine?
The InChIKey is XCJFIBMJSUDHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4/c1-22-10-4-6-14(12-21-18(20)23(2)16-8-9-16)17(22)13-5-3-7-15(19)11-13/h3,5,7,11,14,16-17H,4,6,8-10,12H2,1-2H3,(H2,20,21).
What are the key properties of 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-cyclopropyl-1-methylguanidine?
2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-cyclopropyl-1-methylguanidine has a molecular weight of 334.89 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-cyclopropyl-1-methylguanidine is sourced from PubChem (CID 119043481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).