N-[3-chloro-4-[4-(2-methyl-1-oxo-5H-2-benzazepin-5-yl)piperazin-1-yl]phenyl]-2-methoxybutanamide

C26H31ClN4O3 — CID 90316690

IUPACN-[3-chloro-4-[4-(2-methyl-1-oxo-5H-2-benzazepin-5-yl)piperazin-1-yl]phenyl]-2-methoxybutanamide
SMILESCCC(OC)C(=O)Nc1ccc(N2CCN(C3C=CN(C)C(=O)c4ccccc43)CC2)c(Cl)c1
InChIInChI=1S/C26H31ClN4O3/c1-4-24(34-3)25(32)28-18-9-10-23(21(27)17-18)31-15-13-30(14-16-31)22-11-12-29(2)26(33)20-8-6-5-7-19(20)22/h5-12,17,22,24H,4,13-16H2,1-3H3,(H,28,32)
InChIKeyIZSCKTJWJXYIBX-UHFFFAOYSA-N
MW483.01 g/mol
LogP4.17
Rot. Bonds6

About N-[3-chloro-4-[4-(2-methyl-1-oxo-5H-2-benzazepin-5-yl)piperazin-1-yl]phenyl]-2-methoxybutanamide

N-[3-chloro-4-[4-(2-methyl-1-oxo-5H-2-benzazepin-5-yl)piperazin-1-yl]phenyl]-2-methoxybutanamide (PubChem CID 90316690) has the molecular formula C26H31ClN4O3 and a molecular weight of 483.01 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(2-methyl-1-oxo-5H-2-benzazepin-5-yl)piperazin-1-yl]phenyl]-2-methoxybutanamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(2-methyl-1-oxo-5H-2-benzazepin-5-yl)piperazin-1-yl]phenyl]-2-methoxybutanamide
PubChem CID90316690
Molecular FormulaC26H31ClN4O3
Molecular Weight483.01 g/mol
Exact Mass482.21
IUPAC NameN-[3-chloro-4-[4-(2-methyl-1-oxo-5H-2-benzazepin-5-yl)piperazin-1-yl]phenyl]-2-methoxybutanamide
SMILESCCC(OC)C(=O)Nc1ccc(N2CCN(C3C=CN(C)C(=O)c4ccccc43)CC2)c(Cl)c1
InChIInChI=1S/C26H31ClN4O3/c1-4-24(34-3)25(32)28-18-9-10-23(21(27)17-18)31-15-13-30(14-16-31)22-11-12-29(2)26(33)20-8-6-5-7-19(20)22/h5-12,17,22,24H,4,13-16H2,1-3H3,(H,28,32)
InChIKeyIZSCKTJWJXYIBX-UHFFFAOYSA-N
XLogP4.17
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.01
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-chloro-4-[4-(5-methyl-6-oxo-11H-benzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2-ethylbutanamide
CID 90316455
N-[3-cyano-4-[4-(2-methyl-1-oxo-5H-2-benzazepin-5-yl)piperazin-1-yl]phenyl]-2,2-dimethylpropanamide
CID 90316678
N-[3-cyano-4-[(2R)-2-methyl-4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2-methoxybutanamide
CID 90316456
N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2,2-diphenylacetamide
CID 3462669
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2-phenylpentanamide
CID 55725964
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,2-diphenylacetamide
CID 17317624
2-hydroxy-5-(2-methoxybutanoylamino)benzoic acid
CID 136557400
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 2996154
N-[3-fluoro-4-(methylamino)phenyl]-2-methoxybutanamide
CID 167797572
diethyl-[2-[4-[4-(2-ethylbutanoylamino)-2-methoxyphenyl]piperazin-1-yl]-1-hydroxy-2-phenylethylidene]azanium
CID 143452986
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-2-methylpropanamide
CID 3161464
(2S)-2-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)propanamide
CID 51670700

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(2-methyl-1-oxo-5H-2-benzazepin-5-yl)piperazin-1-yl]phenyl]-2-methoxybutanamide?
The IUPAC name of N-[3-chloro-4-[4-(2-methyl-1-oxo-5H-2-benzazepin-5-yl)piperazin-1-yl]phenyl]-2-methoxybutanamide (CID 90316690) is N-[3-chloro-4-[4-(2-methyl-1-oxo-5H-2-benzazepin-5-yl)piperazin-1-yl]phenyl]-2-methoxybutanamide.
What is the SMILES notation for N-[3-chloro-4-[4-(2-methyl-1-oxo-5H-2-benzazepin-5-yl)piperazin-1-yl]phenyl]-2-methoxybutanamide?
The canonical SMILES for N-[3-chloro-4-[4-(2-methyl-1-oxo-5H-2-benzazepin-5-yl)piperazin-1-yl]phenyl]-2-methoxybutanamide is CCC(OC)C(=O)Nc1ccc(N2CCN(C3C=CN(C)C(=O)c4ccccc43)CC2)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-[4-(2-methyl-1-oxo-5H-2-benzazepin-5-yl)piperazin-1-yl]phenyl]-2-methoxybutanamide?
The InChIKey is IZSCKTJWJXYIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O3/c1-4-24(34-3)25(32)28-18-9-10-23(21(27)17-18)31-15-13-30(14-16-31)22-11-12-29(2)26(33)20-8-6-5-7-19(20)22/h5-12,17,22,24H,4,13-16H2,1-3H3,(H,28,32).
What are the key properties of N-[3-chloro-4-[4-(2-methyl-1-oxo-5H-2-benzazepin-5-yl)piperazin-1-yl]phenyl]-2-methoxybutanamide?
N-[3-chloro-4-[4-(2-methyl-1-oxo-5H-2-benzazepin-5-yl)piperazin-1-yl]phenyl]-2-methoxybutanamide has a molecular weight of 483.01 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-(2-methyl-1-oxo-5H-2-benzazepin-5-yl)piperazin-1-yl]phenyl]-2-methoxybutanamide is sourced from PubChem (CID 90316690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).