N'-butyl-5-(5-chloro-2-methoxy-4-methylphenyl)-1-(cyclohexylmethyl)-N'-ethyl-2-methylpyrrole-3-carbohydrazide

C27H40ClN3O2 — CID 70985602

IUPACN'-butyl-5-(5-chloro-2-methoxy-4-methylphenyl)-1-(cyclohexylmethyl)-N'-ethyl-2-methylpyrrole-3-carbohydrazide
SMILESCCCCN(CC)NC(=O)c1cc(-c2cc(Cl)c(C)cc2OC)n(CC2CCCCC2)c1C
InChIInChI=1S/C27H40ClN3O2/c1-6-8-14-30(7-2)29-27(32)22-17-25(23-16-24(28)19(3)15-26(23)33-5)31(20(22)4)18-21-12-10-9-11-13-21/h15-17,21H,6-14,18H2,1-5H3,(H,29,32)
InChIKeyHWNLSBSVMOXMBH-UHFFFAOYSA-N
MW474.09 g/mol
LogP6.78
Rot. Bonds10

About N'-butyl-5-(5-chloro-2-methoxy-4-methylphenyl)-1-(cyclohexylmethyl)-N'-ethyl-2-methylpyrrole-3-carbohydrazide

N'-butyl-5-(5-chloro-2-methoxy-4-methylphenyl)-1-(cyclohexylmethyl)-N'-ethyl-2-methylpyrrole-3-carbohydrazide (PubChem CID 70985602) has the molecular formula C27H40ClN3O2 and a molecular weight of 474.09 g/mol. Its IUPAC name is N'-butyl-5-(5-chloro-2-methoxy-4-methylphenyl)-1-(cyclohexylmethyl)-N'-ethyl-2-methylpyrrole-3-carbohydrazide.

Molecular Properties

Compound NameN'-butyl-5-(5-chloro-2-methoxy-4-methylphenyl)-1-(cyclohexylmethyl)-N'-ethyl-2-methylpyrrole-3-carbohydrazide
PubChem CID70985602
Molecular FormulaC27H40ClN3O2
Molecular Weight474.09 g/mol
Exact Mass473.28
IUPAC NameN'-butyl-5-(5-chloro-2-methoxy-4-methylphenyl)-1-(cyclohexylmethyl)-N'-ethyl-2-methylpyrrole-3-carbohydrazide
SMILESCCCCN(CC)NC(=O)c1cc(-c2cc(Cl)c(C)cc2OC)n(CC2CCCCC2)c1C
InChIInChI=1S/C27H40ClN3O2/c1-6-8-14-30(7-2)29-27(32)22-17-25(23-16-24(28)19(3)15-26(23)33-5)31(20(22)4)18-21-12-10-9-11-13-21/h15-17,21H,6-14,18H2,1-5H3,(H,29,32)
InChIKeyHWNLSBSVMOXMBH-UHFFFAOYSA-N
XLogP6.78
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.09
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-chloro-2-fluoro-5-methylphenyl)-N-cyclohexyl-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide
CID 58998986
N-butyl-1-(cyclohexylmethyl)-5-[4-(diethylamino)phenyl]-2-methylpyrrole-3-carboxamide
CID 58998936
N-cyclohexyl-1-(cyclohexylmethyl)-5-(5-fluoro-2-methoxyphenyl)-2-methylpyrrole-3-carboxamide
CID 58999057
N-butyl-1-(cyclohexylmethyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxamide
CID 10022081
N-cyclobutyl-1-(cyclohexylmethyl)-5-(2-ethyl-5-methoxyphenyl)-2-methylpyrrole-3-carboxamide
CID 70948738
N-butyl-1-(cyclohexylmethyl)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 10074848
N-butyl-1-(cyclohexylmethyl)-5-[4-(2,2-difluoroethoxy)phenyl]-2-methylpyrrole-3-carboxamide
CID 153011506
1-(cyclohexylmethyl)-5-(2,4-dichloro-5-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylpyrrole-3-carboxamide
CID 58998979
1-(cyclohexylmethyl)-5-(2-ethyl-5-methoxyphenyl)-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide
CID 70948774
5-(4-chloro-2-methylphenyl)-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide
CID 142919716
N-butyl-1-(cyclohexylmethyl)-5-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 10004068
N-[1-[1-(cyclohexylmethyl)-5-(4-methoxy-2-methylphenyl)-2-methylpyrrol-3-yl]ethenyl]cyclohexanamine
CID 89127612

Frequently Asked Questions

What is the IUPAC name of N'-butyl-5-(5-chloro-2-methoxy-4-methylphenyl)-1-(cyclohexylmethyl)-N'-ethyl-2-methylpyrrole-3-carbohydrazide?
The IUPAC name of N'-butyl-5-(5-chloro-2-methoxy-4-methylphenyl)-1-(cyclohexylmethyl)-N'-ethyl-2-methylpyrrole-3-carbohydrazide (CID 70985602) is N'-butyl-5-(5-chloro-2-methoxy-4-methylphenyl)-1-(cyclohexylmethyl)-N'-ethyl-2-methylpyrrole-3-carbohydrazide.
What is the SMILES notation for N'-butyl-5-(5-chloro-2-methoxy-4-methylphenyl)-1-(cyclohexylmethyl)-N'-ethyl-2-methylpyrrole-3-carbohydrazide?
The canonical SMILES for N'-butyl-5-(5-chloro-2-methoxy-4-methylphenyl)-1-(cyclohexylmethyl)-N'-ethyl-2-methylpyrrole-3-carbohydrazide is CCCCN(CC)NC(=O)c1cc(-c2cc(Cl)c(C)cc2OC)n(CC2CCCCC2)c1C.
What is the InChIKey of N'-butyl-5-(5-chloro-2-methoxy-4-methylphenyl)-1-(cyclohexylmethyl)-N'-ethyl-2-methylpyrrole-3-carbohydrazide?
The InChIKey is HWNLSBSVMOXMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40ClN3O2/c1-6-8-14-30(7-2)29-27(32)22-17-25(23-16-24(28)19(3)15-26(23)33-5)31(20(22)4)18-21-12-10-9-11-13-21/h15-17,21H,6-14,18H2,1-5H3,(H,29,32).
What are the key properties of N'-butyl-5-(5-chloro-2-methoxy-4-methylphenyl)-1-(cyclohexylmethyl)-N'-ethyl-2-methylpyrrole-3-carbohydrazide?
N'-butyl-5-(5-chloro-2-methoxy-4-methylphenyl)-1-(cyclohexylmethyl)-N'-ethyl-2-methylpyrrole-3-carbohydrazide has a molecular weight of 474.09 g/mol, XLogP of 6.78, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-5-(5-chloro-2-methoxy-4-methylphenyl)-1-(cyclohexylmethyl)-N'-ethyl-2-methylpyrrole-3-carbohydrazide is sourced from PubChem (CID 70985602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).