3-(3-chlorophenyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide

C13H16ClN3O — CID 54403204

IUPAC3-(3-chlorophenyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide
SMILESCC1(C)C(C(=O)N=C(N)N)C1c1cccc(Cl)c1
InChIInChI=1S/C13H16ClN3O/c1-13(2)9(7-4-3-5-8(14)6-7)10(13)11(18)17-12(15)16/h3-6,9-10H,1-2H3,(H4,15,16,17,18)
InChIKeyVOXCDGBLOPXWPI-UHFFFAOYSA-N
MW265.74 g/mol
LogP1.88
Rot. Bonds2

About 3-(3-chlorophenyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide

3-(3-chlorophenyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide (PubChem CID 54403204) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name3-(3-chlorophenyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide
PubChem CID54403204
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name3-(3-chlorophenyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide
SMILESCC1(C)C(C(=O)N=C(N)N)C1c1cccc(Cl)c1
InChIInChI=1S/C13H16ClN3O/c1-13(2)9(7-4-3-5-8(14)6-7)10(13)11(18)17-12(15)16/h3-6,9-10H,1-2H3,(H4,15,16,17,18)
InChIKeyVOXCDGBLOPXWPI-UHFFFAOYSA-N
XLogP1.88
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

trans-(1R,3R)-3-(3-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 11481517
1-[3-(3-chlorophenyl)-2,2-dimethylcyclopropyl]propan-1-one
CID 20778842
trans-(1R,3R)-N-(diaminomethylidene)-3-(2,5-dichloro-3-pyridinyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 54112305
2-(3-chlorophenyl)-N-(diaminomethylidene)cyclopropane-1-carboxamide
CID 54429872
3-(3-chlorophenyl)-N-methoxy-N,2,2-trimethylcyclopropane-1-carboxamide
CID 20778915
4-(3-chlorophenyl)-N-(diaminomethylidene)oxolane-3-carboxamide
CID 146028620
2-(3-chlorophenyl)cyclopropane-1,1-dicarboxamide
CID 175097065
3-(3-hydroxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 82368619
trans-(1S,3S)-2,2-dimethyl-3-(3-methylsulfanylphenyl)cyclopropane-1-carboxylic acid
CID 178197890
trans-(1S,3S)-3-[3-(methoxymethyl)phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 178202509
trans-(1S,3S)-2,2-dimethyl-3-(3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid
CID 178197587
4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 22250345

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide?
The IUPAC name of 3-(3-chlorophenyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide (CID 54403204) is 3-(3-chlorophenyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide.
What is the SMILES notation for 3-(3-chlorophenyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide?
The canonical SMILES for 3-(3-chlorophenyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide is CC1(C)C(C(=O)N=C(N)N)C1c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide?
The InChIKey is VOXCDGBLOPXWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-13(2)9(7-4-3-5-8(14)6-7)10(13)11(18)17-12(15)16/h3-6,9-10H,1-2H3,(H4,15,16,17,18).
What are the key properties of 3-(3-chlorophenyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide?
3-(3-chlorophenyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide has a molecular weight of 265.74 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 54403204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).