3-(4-amino-2-chloroanilino)-2-methylcyclohex-2-en-1-one;N-[3-chloro-4-[(2-methyl-3-oxocyclohexen-1-yl)amino]phenyl]naphthalene-1-carboxamide;naphthalene-1-carbonyl chloride

C48H43Cl3N4O4 — CID 159533150

IUPAC3-(4-amino-2-chloroanilino)-2-methylcyclohex-2-en-1-one;N-[3-chloro-4-[(2-methyl-3-oxocyclohexen-1-yl)amino]phenyl]naphthalene-1-carboxamide;naphthalene-1-carbonyl chloride
SMILESCC1=C(Nc2ccc(N)cc2Cl)CCCC1=O.CC1=C(Nc2ccc(NC(=O)c3cccc4ccccc34)cc2Cl)CCCC1=O.O=C(Cl)c1cccc2ccccc12
InChIInChI=1S/C24H21ClN2O2.C13H15ClN2O.C11H7ClO/c1-15-21(10-5-11-23(15)28)27-22-13-12-17(14-20(22)25)26-24(29)19-9-4-7-16-6-2-3-8-18(16)19;1-8-11(3-2-4-13(8)17)16-12-6-5-9(15)7-10(12)14;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h2-4,6-9,12-14,27H,5,10-11H2,1H3,(H,26,29);5-7,16H,2-4,15H2,1H3;1-7H
InChIKeyMDGFXIRSZVFLNN-UHFFFAOYSA-N
MW846.26 g/mol
LogP12.76
Rot. Bonds7

About 3-(4-amino-2-chloroanilino)-2-methylcyclohex-2-en-1-one;N-[3-chloro-4-[(2-methyl-3-oxocyclohexen-1-yl)amino]phenyl]naphthalene-1-carboxamide;naphthalene-1-carbonyl chloride

3-(4-amino-2-chloroanilino)-2-methylcyclohex-2-en-1-one;N-[3-chloro-4-[(2-methyl-3-oxocyclohexen-1-yl)amino]phenyl]naphthalene-1-carboxamide;naphthalene-1-carbonyl chloride (PubChem CID 159533150) has the molecular formula C48H43Cl3N4O4 and a molecular weight of 846.26 g/mol. Its IUPAC name is 3-(4-amino-2-chloroanilino)-2-methylcyclohex-2-en-1-one;N-[3-chloro-4-[(2-methyl-3-oxocyclohexen-1-yl)amino]phenyl]naphthalene-1-carboxamide;naphthalene-1-carbonyl chloride.

Molecular Properties

Compound Name3-(4-amino-2-chloroanilino)-2-methylcyclohex-2-en-1-one;N-[3-chloro-4-[(2-methyl-3-oxocyclohexen-1-yl)amino]phenyl]naphthalene-1-carboxamide;naphthalene-1-carbonyl chloride
PubChem CID159533150
Molecular FormulaC48H43Cl3N4O4
Molecular Weight846.26 g/mol
Exact Mass844.23
IUPAC Name3-(4-amino-2-chloroanilino)-2-methylcyclohex-2-en-1-one;N-[3-chloro-4-[(2-methyl-3-oxocyclohexen-1-yl)amino]phenyl]naphthalene-1-carboxamide;naphthalene-1-carbonyl chloride
SMILESCC1=C(Nc2ccc(N)cc2Cl)CCCC1=O.CC1=C(Nc2ccc(NC(=O)c3cccc4ccccc34)cc2Cl)CCCC1=O.O=C(Cl)c1cccc2ccccc12
InChIInChI=1S/C24H21ClN2O2.C13H15ClN2O.C11H7ClO/c1-15-21(10-5-11-23(15)28)27-22-13-12-17(14-20(22)25)26-24(29)19-9-4-7-16-6-2-3-8-18(16)19;1-8-11(3-2-4-13(8)17)16-12-6-5-9(15)7-10(12)14;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h2-4,6-9,12-14,27H,5,10-11H2,1H3,(H,26,29);5-7,16H,2-4,15H2,1H3;1-7H
InChIKeyMDGFXIRSZVFLNN-UHFFFAOYSA-N
XLogP12.76
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.26
LogP ≤ 512.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[3-chloro-4-(naphthalene-1-carbonylamino)phenyl]naphthalene-1-carboxamide
CID 2179861
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CID 1104039
N-(2-chloro-4-iodophenyl)naphthalene-1-carboxamide
CID 1370762
N-(4-acetamido-3-chlorophenyl)-2-aminobenzamide
CID 43402960
N-(2-amino-4-methylphenyl)naphthalene-1-carboxamide
CID 43259068
N-(4-amino-2-chlorophenyl)-2-chlorobenzamide
CID 960633
N-(5-amino-2-pyrrolidin-1-ylphenyl)naphthalene-1-carboxamide
CID 91675506
N'-[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 22546682
5-chloro-N-(3-chloro-4-methylphenyl)naphthalene-1-carboxamide
CID 17102027
N-(4-amino-2-chlorophenyl)-2,3-dimethylbenzamide
CID 16788699
N-[4-(2-oxopiperidin-1-yl)phenyl]naphthalene-1-carboxamide
CID 7687294
N-(1-propanoyl-3,4-dihydro-2H-quinolin-7-yl)naphthalene-1-carboxamide
CID 16835101

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-chloroanilino)-2-methylcyclohex-2-en-1-one;N-[3-chloro-4-[(2-methyl-3-oxocyclohexen-1-yl)amino]phenyl]naphthalene-1-carboxamide;naphthalene-1-carbonyl chloride?
The IUPAC name of 3-(4-amino-2-chloroanilino)-2-methylcyclohex-2-en-1-one;N-[3-chloro-4-[(2-methyl-3-oxocyclohexen-1-yl)amino]phenyl]naphthalene-1-carboxamide;naphthalene-1-carbonyl chloride (CID 159533150) is 3-(4-amino-2-chloroanilino)-2-methylcyclohex-2-en-1-one;N-[3-chloro-4-[(2-methyl-3-oxocyclohexen-1-yl)amino]phenyl]naphthalene-1-carboxamide;naphthalene-1-carbonyl chloride.
What is the SMILES notation for 3-(4-amino-2-chloroanilino)-2-methylcyclohex-2-en-1-one;N-[3-chloro-4-[(2-methyl-3-oxocyclohexen-1-yl)amino]phenyl]naphthalene-1-carboxamide;naphthalene-1-carbonyl chloride?
The canonical SMILES for 3-(4-amino-2-chloroanilino)-2-methylcyclohex-2-en-1-one;N-[3-chloro-4-[(2-methyl-3-oxocyclohexen-1-yl)amino]phenyl]naphthalene-1-carboxamide;naphthalene-1-carbonyl chloride is CC1=C(Nc2ccc(N)cc2Cl)CCCC1=O.CC1=C(Nc2ccc(NC(=O)c3cccc4ccccc34)cc2Cl)CCCC1=O.O=C(Cl)c1cccc2ccccc12.
What is the InChIKey of 3-(4-amino-2-chloroanilino)-2-methylcyclohex-2-en-1-one;N-[3-chloro-4-[(2-methyl-3-oxocyclohexen-1-yl)amino]phenyl]naphthalene-1-carboxamide;naphthalene-1-carbonyl chloride?
The InChIKey is MDGFXIRSZVFLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O2.C13H15ClN2O.C11H7ClO/c1-15-21(10-5-11-23(15)28)27-22-13-12-17(14-20(22)25)26-24(29)19-9-4-7-16-6-2-3-8-18(16)19;1-8-11(3-2-4-13(8)17)16-12-6-5-9(15)7-10(12)14;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h2-4,6-9,12-14,27H,5,10-11H2,1H3,(H,26,29);5-7,16H,2-4,15H2,1H3;1-7H.
What are the key properties of 3-(4-amino-2-chloroanilino)-2-methylcyclohex-2-en-1-one;N-[3-chloro-4-[(2-methyl-3-oxocyclohexen-1-yl)amino]phenyl]naphthalene-1-carboxamide;naphthalene-1-carbonyl chloride?
3-(4-amino-2-chloroanilino)-2-methylcyclohex-2-en-1-one;N-[3-chloro-4-[(2-methyl-3-oxocyclohexen-1-yl)amino]phenyl]naphthalene-1-carboxamide;naphthalene-1-carbonyl chloride has a molecular weight of 846.26 g/mol, XLogP of 12.76, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-chloroanilino)-2-methylcyclohex-2-en-1-one;N-[3-chloro-4-[(2-methyl-3-oxocyclohexen-1-yl)amino]phenyl]naphthalene-1-carboxamide;naphthalene-1-carbonyl chloride is sourced from PubChem (CID 159533150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).