1,2-dicyclohexyl-3-(3,5-dichloro-4-methoxyphenyl)guanidine

C20H29Cl2N3O — CID 139721180

IUPAC1,2-dicyclohexyl-3-(3,5-dichloro-4-methoxyphenyl)guanidine
SMILESCOc1c(Cl)cc(N/C(=N/C2CCCCC2)NC2CCCCC2)cc1Cl
InChIInChI=1S/C20H29Cl2N3O/c1-26-19-17(21)12-16(13-18(19)22)25-20(23-14-8-4-2-5-9-14)24-15-10-6-3-7-11-15/h12-15H,2-11H2,1H3,(H2,23,24,25)
InChIKeyMAUXMRHTUQGHBR-UHFFFAOYSA-N
MW398.38 g/mol
LogP6.02
Rot. Bonds4

About 1,2-dicyclohexyl-3-(3,5-dichloro-4-methoxyphenyl)guanidine

1,2-dicyclohexyl-3-(3,5-dichloro-4-methoxyphenyl)guanidine (PubChem CID 139721180) has the molecular formula C20H29Cl2N3O and a molecular weight of 398.38 g/mol. Its IUPAC name is 1,2-dicyclohexyl-3-(3,5-dichloro-4-methoxyphenyl)guanidine.

Molecular Properties

Compound Name1,2-dicyclohexyl-3-(3,5-dichloro-4-methoxyphenyl)guanidine
PubChem CID139721180
Molecular FormulaC20H29Cl2N3O
Molecular Weight398.38 g/mol
Exact Mass397.17
IUPAC Name1,2-dicyclohexyl-3-(3,5-dichloro-4-methoxyphenyl)guanidine
SMILESCOc1c(Cl)cc(N/C(=N/C2CCCCC2)NC2CCCCC2)cc1Cl
InChIInChI=1S/C20H29Cl2N3O/c1-26-19-17(21)12-16(13-18(19)22)25-20(23-14-8-4-2-5-9-14)24-15-10-6-3-7-11-15/h12-15H,2-11H2,1H3,(H2,23,24,25)
InChIKeyMAUXMRHTUQGHBR-UHFFFAOYSA-N
XLogP6.02
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.38
LogP ≤ 56.02
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

1,2-dicyclohexyl-3-(2,4-dimethoxyphenyl)guanidine
CID 23627147
1-cycloheptyl-2-cyclopentyl-3-(4-hydroxyphenyl)guanidine
CID 134121747
1,2-dicyclopentyl-3-(4-hydroxyphenyl)guanidine
CID 134121729
2-cyclohexyl-1,3-bis(4-methoxyphenyl)guanidine
CID 14746266
1,2-dicyclohexyl-3-[6-[(N,N'-dicyclohexylcarbamimidoyl)amino]-2-pyridinyl]guanidine
CID 102321701
4-[(N,N'-dicyclohexylcarbamimidoyl)amino]benzoate
CID 163926985
1-amino-2-cyclohexyl-3-(4-methoxyphenyl)guanidine
CID 116511370
3,5-dichloro-N-[4-(cyclopropylcarbamoyl)phenyl]-4-methoxybenzamide
CID 51300077
1-amino-3-cyclobutyl-2-cyclohexylguanidine
CID 104882648
N'-(3-chloro-4-methoxyphenyl)-N-cyclohexylpropanediamide
CID 108942612
N'-(3-chloro-4-methoxyphenyl)-N-cycloheptylpropanediamide
CID 108951592
N-cyclooctyl-3,4,5-trimethoxybenzamide
CID 679003

Frequently Asked Questions

What is the IUPAC name of 1,2-dicyclohexyl-3-(3,5-dichloro-4-methoxyphenyl)guanidine?
The IUPAC name of 1,2-dicyclohexyl-3-(3,5-dichloro-4-methoxyphenyl)guanidine (CID 139721180) is 1,2-dicyclohexyl-3-(3,5-dichloro-4-methoxyphenyl)guanidine.
What is the SMILES notation for 1,2-dicyclohexyl-3-(3,5-dichloro-4-methoxyphenyl)guanidine?
The canonical SMILES for 1,2-dicyclohexyl-3-(3,5-dichloro-4-methoxyphenyl)guanidine is COc1c(Cl)cc(N/C(=N/C2CCCCC2)NC2CCCCC2)cc1Cl.
What is the InChIKey of 1,2-dicyclohexyl-3-(3,5-dichloro-4-methoxyphenyl)guanidine?
The InChIKey is MAUXMRHTUQGHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29Cl2N3O/c1-26-19-17(21)12-16(13-18(19)22)25-20(23-14-8-4-2-5-9-14)24-15-10-6-3-7-11-15/h12-15H,2-11H2,1H3,(H2,23,24,25).
What are the key properties of 1,2-dicyclohexyl-3-(3,5-dichloro-4-methoxyphenyl)guanidine?
1,2-dicyclohexyl-3-(3,5-dichloro-4-methoxyphenyl)guanidine has a molecular weight of 398.38 g/mol, XLogP of 6.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dicyclohexyl-3-(3,5-dichloro-4-methoxyphenyl)guanidine is sourced from PubChem (CID 139721180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).