1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-(cyclopropylmethyl)-3-ethylguanidine

C20H31ClN4 — CID 111637522

IUPAC1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-(cyclopropylmethyl)-3-ethylguanidine
SMILESCCN/C(=N\CC1CC1)NCC1CCCN(C)C1c1cccc(Cl)c1
InChIInChI=1S/C20H31ClN4/c1-3-22-20(23-13-15-9-10-15)24-14-17-7-5-11-25(2)19(17)16-6-4-8-18(21)12-16/h4,6,8,12,15,17,19H,3,5,7,9-11,13-14H2,1-2H3,(H2,22,23,24)
InChIKeyOBROLQQXAGPSOS-UHFFFAOYSA-N
MW362.95 g/mol
LogP3.69
Rot. Bonds6

About 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-(cyclopropylmethyl)-3-ethylguanidine

1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-(cyclopropylmethyl)-3-ethylguanidine (PubChem CID 111637522) has the molecular formula C20H31ClN4 and a molecular weight of 362.95 g/mol. Its IUPAC name is 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-(cyclopropylmethyl)-3-ethylguanidine.

Molecular Properties

Compound Name1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-(cyclopropylmethyl)-3-ethylguanidine
PubChem CID111637522
Molecular FormulaC20H31ClN4
Molecular Weight362.95 g/mol
Exact Mass362.22
IUPAC Name1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-(cyclopropylmethyl)-3-ethylguanidine
SMILESCCN/C(=N\CC1CC1)NCC1CCCN(C)C1c1cccc(Cl)c1
InChIInChI=1S/C20H31ClN4/c1-3-22-20(23-13-15-9-10-15)24-14-17-7-5-11-25(2)19(17)16-6-4-8-18(21)12-16/h4,6,8,12,15,17,19H,3,5,7,9-11,13-14H2,1-2H3,(H2,22,23,24)
InChIKeyOBROLQQXAGPSOS-UHFFFAOYSA-N
XLogP3.69
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.95
LogP ≤ 53.69
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

3-[[[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide
CID 111637740
2-[[[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide
CID 111637528
2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-ethyl-3-propan-2-ylguanidine
CID 111772022
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111772053
2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111637738
2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111773928
[(2R,3R)-2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methanamine
CID 95241129
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111637663
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine
CID 111637774
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111637659
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111637728
4-[[[N-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111637502

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-(cyclopropylmethyl)-3-ethylguanidine?
The IUPAC name of 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-(cyclopropylmethyl)-3-ethylguanidine (CID 111637522) is 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-(cyclopropylmethyl)-3-ethylguanidine.
What is the SMILES notation for 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-(cyclopropylmethyl)-3-ethylguanidine?
The canonical SMILES for 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-(cyclopropylmethyl)-3-ethylguanidine is CCN/C(=N\CC1CC1)NCC1CCCN(C)C1c1cccc(Cl)c1.
What is the InChIKey of 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-(cyclopropylmethyl)-3-ethylguanidine?
The InChIKey is OBROLQQXAGPSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN4/c1-3-22-20(23-13-15-9-10-15)24-14-17-7-5-11-25(2)19(17)16-6-4-8-18(21)12-16/h4,6,8,12,15,17,19H,3,5,7,9-11,13-14H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-(cyclopropylmethyl)-3-ethylguanidine?
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-(cyclopropylmethyl)-3-ethylguanidine has a molecular weight of 362.95 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-(cyclopropylmethyl)-3-ethylguanidine is sourced from PubChem (CID 111637522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).