1-N-butyl-1-N'-(3-chloro-4-methoxyphenyl)cyclopropane-1,1-dicarboxamide

C16H21ClN2O3 — CID 108971097

IUPAC1-N-butyl-1-N'-(3-chloro-4-methoxyphenyl)cyclopropane-1,1-dicarboxamide
SMILESCCCCNC(=O)C1(C(=O)Nc2ccc(OC)c(Cl)c2)CC1
InChIInChI=1S/C16H21ClN2O3/c1-3-4-9-18-14(20)16(7-8-16)15(21)19-11-5-6-13(22-2)12(17)10-11/h5-6,10H,3-4,7-9H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyBHXURGSFUMCASP-UHFFFAOYSA-N
MW324.81 g/mol
LogP2.98
Rot. Bonds7

About 1-N-butyl-1-N'-(3-chloro-4-methoxyphenyl)cyclopropane-1,1-dicarboxamide

1-N-butyl-1-N'-(3-chloro-4-methoxyphenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 108971097) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is 1-N-butyl-1-N'-(3-chloro-4-methoxyphenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-butyl-1-N'-(3-chloro-4-methoxyphenyl)cyclopropane-1,1-dicarboxamide
PubChem CID108971097
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Name1-N-butyl-1-N'-(3-chloro-4-methoxyphenyl)cyclopropane-1,1-dicarboxamide
SMILESCCCCNC(=O)C1(C(=O)Nc2ccc(OC)c(Cl)c2)CC1
InChIInChI=1S/C16H21ClN2O3/c1-3-4-9-18-14(20)16(7-8-16)15(21)19-11-5-6-13(22-2)12(17)10-11/h5-6,10H,3-4,7-9H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyBHXURGSFUMCASP-UHFFFAOYSA-N
XLogP2.98
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-N-(3-chloro-4-methoxyphenyl)-1-N'-(2,6-difluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108982906
1-N'-(3-chloro-4-methoxyphenyl)-1-N-[(3-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975139
1-N-(3-chloro-4-methoxyphenyl)-1-N'-(5-chloro-2-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108982684
1-N-(3-chloro-4-methoxyphenyl)-1-N'-(2-ethoxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108982890
1-N'-(4-chlorophenyl)-1-N-pentylcyclopropane-1,1-dicarboxamide
CID 108979783
1-N'-(3-methoxyphenyl)-1-N-pentylcyclopropane-1,1-dicarboxamide
CID 108979795
methyl 3-[[1-(butylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 108971120
1-N-butyl-1-N'-phenylcyclopropane-1,1-dicarboxamide
CID 108971062
1-N'-(2-methoxyphenyl)-1-N-pentylcyclopropane-1,1-dicarboxamide
CID 108979794
N-(3-chloro-4-methoxyphenyl)-4-ethylpiperidine-4-carboxamide
CID 63127333
1-N'-(3,4-dimethoxyphenyl)-1-N-(2-phenylethyl)cyclopropane-1,1-dicarboxamide
CID 108977169
1-N'-(3-acetamidophenyl)-1-N-pentylcyclopropane-1,1-dicarboxamide
CID 108979810

Frequently Asked Questions

What is the IUPAC name of 1-N-butyl-1-N'-(3-chloro-4-methoxyphenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-butyl-1-N'-(3-chloro-4-methoxyphenyl)cyclopropane-1,1-dicarboxamide (CID 108971097) is 1-N-butyl-1-N'-(3-chloro-4-methoxyphenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-butyl-1-N'-(3-chloro-4-methoxyphenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-butyl-1-N'-(3-chloro-4-methoxyphenyl)cyclopropane-1,1-dicarboxamide is CCCCNC(=O)C1(C(=O)Nc2ccc(OC)c(Cl)c2)CC1.
What is the InChIKey of 1-N-butyl-1-N'-(3-chloro-4-methoxyphenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is BHXURGSFUMCASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-3-4-9-18-14(20)16(7-8-16)15(21)19-11-5-6-13(22-2)12(17)10-11/h5-6,10H,3-4,7-9H2,1-2H3,(H,18,20)(H,19,21).
What are the key properties of 1-N-butyl-1-N'-(3-chloro-4-methoxyphenyl)cyclopropane-1,1-dicarboxamide?
1-N-butyl-1-N'-(3-chloro-4-methoxyphenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 324.81 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butyl-1-N'-(3-chloro-4-methoxyphenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 108971097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).