N-[3-chloro-4-[4-(5-methyl-6-oxo-11H-benzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2-ethylbutanamide

C31H35ClN4O2 — CID 90316455

IUPACN-[3-chloro-4-[4-(5-methyl-6-oxo-11H-benzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1ccc(N2CCN(C3c4ccccc4C(=O)N(C)c4ccccc43)CC2)c(Cl)c1
InChIInChI=1S/C31H35ClN4O2/c1-4-21(5-2)30(37)33-22-14-15-28(26(32)20-22)35-16-18-36(19-17-35)29-23-10-6-7-11-24(23)31(38)34(3)27-13-9-8-12-25(27)29/h6-15,20-21,29H,4-5,16-19H2,1-3H3,(H,33,37)
InChIKeyRBIZKZGAWHOHNZ-UHFFFAOYSA-N
MW531.10 g/mol
LogP6.22
Rot. Bonds6

About N-[3-chloro-4-[4-(5-methyl-6-oxo-11H-benzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2-ethylbutanamide

N-[3-chloro-4-[4-(5-methyl-6-oxo-11H-benzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2-ethylbutanamide (PubChem CID 90316455) has the molecular formula C31H35ClN4O2 and a molecular weight of 531.10 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(5-methyl-6-oxo-11H-benzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(5-methyl-6-oxo-11H-benzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2-ethylbutanamide
PubChem CID90316455
Molecular FormulaC31H35ClN4O2
Molecular Weight531.10 g/mol
Exact Mass530.24
IUPAC NameN-[3-chloro-4-[4-(5-methyl-6-oxo-11H-benzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1ccc(N2CCN(C3c4ccccc4C(=O)N(C)c4ccccc43)CC2)c(Cl)c1
InChIInChI=1S/C31H35ClN4O2/c1-4-21(5-2)30(37)33-22-14-15-28(26(32)20-22)35-16-18-36(19-17-35)29-23-10-6-7-11-24(23)31(38)34(3)27-13-9-8-12-25(27)29/h6-15,20-21,29H,4-5,16-19H2,1-3H3,(H,33,37)
InChIKeyRBIZKZGAWHOHNZ-UHFFFAOYSA-N
XLogP6.22
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.10
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-methyl-1-oxo-5H-2-benzazepin-5-yl)piperazin-1-yl]phenyl]-2-methoxybutanamide
CID 90316690
N-[3-chloro-4-[4-(6-methyl-5-oxo-11H-pyrido[4,3-c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]oxolane-3-carboxamide
CID 90316217
N-[3-cyano-4-[4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2,2-dimethylbutanamide
CID 90316541
2-ethyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)butanamide
CID 110732693
N-[6-[4-(5-methyl-6-oxo-11H-benzo[c][1]benzazepin-11-yl)piperazin-1-yl]-3-pyridinyl]oxolane-3-carboxamide
CID 90316649
N-[4-(4-benzhydrylpiperidin-1-yl)-3-cyanophenyl]-2-ethylbutanamide
CID 25255232
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-2-methylpropanamide
CID 3161464
diethyl-[2-[4-[4-(2-ethylbutanoylamino)-2-methoxyphenyl]piperazin-1-yl]-1-hydroxy-2-phenylethylidene]azanium
CID 143452986
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 2996154
2-ethyl-N-(1-methyl-2,3-dihydroindol-5-yl)butanamide
CID 110729318
3-[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]anilino]-2-propyl-3H-isoindol-1-one
CID 42663413
N-[3-cyano-4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]-2-ethylbutanamide
CID 16667330

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(5-methyl-6-oxo-11H-benzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2-ethylbutanamide?
The IUPAC name of N-[3-chloro-4-[4-(5-methyl-6-oxo-11H-benzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2-ethylbutanamide (CID 90316455) is N-[3-chloro-4-[4-(5-methyl-6-oxo-11H-benzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2-ethylbutanamide.
What is the SMILES notation for N-[3-chloro-4-[4-(5-methyl-6-oxo-11H-benzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2-ethylbutanamide?
The canonical SMILES for N-[3-chloro-4-[4-(5-methyl-6-oxo-11H-benzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2-ethylbutanamide is CCC(CC)C(=O)Nc1ccc(N2CCN(C3c4ccccc4C(=O)N(C)c4ccccc43)CC2)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-[4-(5-methyl-6-oxo-11H-benzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2-ethylbutanamide?
The InChIKey is RBIZKZGAWHOHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN4O2/c1-4-21(5-2)30(37)33-22-14-15-28(26(32)20-22)35-16-18-36(19-17-35)29-23-10-6-7-11-24(23)31(38)34(3)27-13-9-8-12-25(27)29/h6-15,20-21,29H,4-5,16-19H2,1-3H3,(H,33,37).
What are the key properties of N-[3-chloro-4-[4-(5-methyl-6-oxo-11H-benzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2-ethylbutanamide?
N-[3-chloro-4-[4-(5-methyl-6-oxo-11H-benzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2-ethylbutanamide has a molecular weight of 531.10 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-(5-methyl-6-oxo-11H-benzo[c][1]benzazepin-11-yl)piperazin-1-yl]phenyl]-2-ethylbutanamide is sourced from PubChem (CID 90316455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).