2-chloro-N-(1-oxo-3-phenylpropan-2-yl)benzamide;2-chloro-N-[1-oxo-3-phenyl-1-(quinolin-5-ylamino)propan-2-yl]benzamide;N-methylisoquinolin-5-amine

C51H44Cl2N6O4 — CID 144901013

IUPAC2-chloro-N-(1-oxo-3-phenylpropan-2-yl)benzamide;2-chloro-N-[1-oxo-3-phenyl-1-(quinolin-5-ylamino)propan-2-yl]benzamide;N-methylisoquinolin-5-amine
SMILESCNc1cccc2cnccc12.O=C(NC(Cc1ccccc1)C(=O)Nc1cccc2ncccc12)c1ccccc1Cl.O=CC(Cc1ccccc1)NC(=O)c1ccccc1Cl
InChIInChI=1S/C25H20ClN3O2.C16H14ClNO2.C10H10N2/c26-20-12-5-4-10-18(20)24(30)29-23(16-17-8-2-1-3-9-17)25(31)28-22-14-6-13-21-19(22)11-7-15-27-21;17-15-9-5-4-8-14(15)16(20)18-13(11-19)10-12-6-2-1-3-7-12;1-11-10-4-2-3-8-7-12-6-5-9(8)10/h1-15,23H,16H2,(H,28,31)(H,29,30);1-9,11,13H,10H2,(H,18,20);2-7,11H,1H3
InChIKeyYJTBIWMIGDZEEO-UHFFFAOYSA-N
MW875.86 g/mol
LogP10.02
Rot. Bonds12

About 2-chloro-N-(1-oxo-3-phenylpropan-2-yl)benzamide;2-chloro-N-[1-oxo-3-phenyl-1-(quinolin-5-ylamino)propan-2-yl]benzamide;N-methylisoquinolin-5-amine

2-chloro-N-(1-oxo-3-phenylpropan-2-yl)benzamide;2-chloro-N-[1-oxo-3-phenyl-1-(quinolin-5-ylamino)propan-2-yl]benzamide;N-methylisoquinolin-5-amine (PubChem CID 144901013) has the molecular formula C51H44Cl2N6O4 and a molecular weight of 875.86 g/mol. Its IUPAC name is 2-chloro-N-(1-oxo-3-phenylpropan-2-yl)benzamide;2-chloro-N-[1-oxo-3-phenyl-1-(quinolin-5-ylamino)propan-2-yl]benzamide;N-methylisoquinolin-5-amine.

Molecular Properties

Compound Name2-chloro-N-(1-oxo-3-phenylpropan-2-yl)benzamide;2-chloro-N-[1-oxo-3-phenyl-1-(quinolin-5-ylamino)propan-2-yl]benzamide;N-methylisoquinolin-5-amine
PubChem CID144901013
Molecular FormulaC51H44Cl2N6O4
Molecular Weight875.86 g/mol
Exact Mass874.28
IUPAC Name2-chloro-N-(1-oxo-3-phenylpropan-2-yl)benzamide;2-chloro-N-[1-oxo-3-phenyl-1-(quinolin-5-ylamino)propan-2-yl]benzamide;N-methylisoquinolin-5-amine
SMILESCNc1cccc2cnccc12.O=C(NC(Cc1ccccc1)C(=O)Nc1cccc2ncccc12)c1ccccc1Cl.O=CC(Cc1ccccc1)NC(=O)c1ccccc1Cl
InChIInChI=1S/C25H20ClN3O2.C16H14ClNO2.C10H10N2/c26-20-12-5-4-10-18(20)24(30)29-23(16-17-8-2-1-3-9-17)25(31)28-22-14-6-13-21-19(22)11-7-15-27-21;17-15-9-5-4-8-14(15)16(20)18-13(11-19)10-12-6-2-1-3-7-12;1-11-10-4-2-3-8-7-12-6-5-9(8)10/h1-15,23H,16H2,(H,28,31)(H,29,30);1-9,11,13H,10H2,(H,18,20);2-7,11H,1H3
InChIKeyYJTBIWMIGDZEEO-UHFFFAOYSA-N
XLogP10.02
TPSA142.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.86
LogP ≤ 510.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[1-oxo-3-phenyl-1-(quinolin-5-ylamino)propan-2-yl]benzamide
CID 118296422
2-chloro-N-(1-phenylpropan-2-yl)benzamide;N-quinolin-5-ylformamide
CID 144901091
2-chloro-N-[(2R)-1-(2-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 144901028
N-[1-(2,4-dichloroanilino)-1-oxo-3-phenylpropan-2-yl]naphthalene-1-carboxamide
CID 42725029
N-(1-oxo-3-phenylpropan-2-yl)-2-(4-pyridin-3-ylphenyl)quinoline-4-carboxamide
CID 18694113
molecular hydrogen;N-[1-oxo-4-phenyl-1-(quinolin-5-ylamino)butan-2-yl]benzamide
CID 153367729
2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamoyl]benzoic acid
CID 174522393
N-[(2S)-1-oxo-3-phenylpropan-2-yl]-2-(2-pyridin-4-ylethenyl)pyridine-3-carboxamide
CID 91158500
2-chloro-N-[1-(5-fluoro-2-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 118296500
N-isoquinolin-5-yl-2-methylbenzamide
CID 110483002
sodium;hydride;2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamoyl]benzoic acid
CID 174522392
2-phenoxy-N-quinolin-5-ylpropanamide
CID 18076800

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-oxo-3-phenylpropan-2-yl)benzamide;2-chloro-N-[1-oxo-3-phenyl-1-(quinolin-5-ylamino)propan-2-yl]benzamide;N-methylisoquinolin-5-amine?
The IUPAC name of 2-chloro-N-(1-oxo-3-phenylpropan-2-yl)benzamide;2-chloro-N-[1-oxo-3-phenyl-1-(quinolin-5-ylamino)propan-2-yl]benzamide;N-methylisoquinolin-5-amine (CID 144901013) is 2-chloro-N-(1-oxo-3-phenylpropan-2-yl)benzamide;2-chloro-N-[1-oxo-3-phenyl-1-(quinolin-5-ylamino)propan-2-yl]benzamide;N-methylisoquinolin-5-amine.
What is the SMILES notation for 2-chloro-N-(1-oxo-3-phenylpropan-2-yl)benzamide;2-chloro-N-[1-oxo-3-phenyl-1-(quinolin-5-ylamino)propan-2-yl]benzamide;N-methylisoquinolin-5-amine?
The canonical SMILES for 2-chloro-N-(1-oxo-3-phenylpropan-2-yl)benzamide;2-chloro-N-[1-oxo-3-phenyl-1-(quinolin-5-ylamino)propan-2-yl]benzamide;N-methylisoquinolin-5-amine is CNc1cccc2cnccc12.O=C(NC(Cc1ccccc1)C(=O)Nc1cccc2ncccc12)c1ccccc1Cl.O=CC(Cc1ccccc1)NC(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-(1-oxo-3-phenylpropan-2-yl)benzamide;2-chloro-N-[1-oxo-3-phenyl-1-(quinolin-5-ylamino)propan-2-yl]benzamide;N-methylisoquinolin-5-amine?
The InChIKey is YJTBIWMIGDZEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O2.C16H14ClNO2.C10H10N2/c26-20-12-5-4-10-18(20)24(30)29-23(16-17-8-2-1-3-9-17)25(31)28-22-14-6-13-21-19(22)11-7-15-27-21;17-15-9-5-4-8-14(15)16(20)18-13(11-19)10-12-6-2-1-3-7-12;1-11-10-4-2-3-8-7-12-6-5-9(8)10/h1-15,23H,16H2,(H,28,31)(H,29,30);1-9,11,13H,10H2,(H,18,20);2-7,11H,1H3.
What are the key properties of 2-chloro-N-(1-oxo-3-phenylpropan-2-yl)benzamide;2-chloro-N-[1-oxo-3-phenyl-1-(quinolin-5-ylamino)propan-2-yl]benzamide;N-methylisoquinolin-5-amine?
2-chloro-N-(1-oxo-3-phenylpropan-2-yl)benzamide;2-chloro-N-[1-oxo-3-phenyl-1-(quinolin-5-ylamino)propan-2-yl]benzamide;N-methylisoquinolin-5-amine has a molecular weight of 875.86 g/mol, XLogP of 10.02, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-oxo-3-phenylpropan-2-yl)benzamide;2-chloro-N-[1-oxo-3-phenyl-1-(quinolin-5-ylamino)propan-2-yl]benzamide;N-methylisoquinolin-5-amine is sourced from PubChem (CID 144901013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).