N-[4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-N'-ethyl-N'-phenylacetohydrazide

C28H31ClN4O2 — CID 19608160

IUPACN-[4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-N'-ethyl-N'-phenylacetohydrazide
SMILESCCN(c1ccccc1)N(C(C)=O)c1ccc(C(=O)N2CCCC(NC)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C28H31ClN4O2/c1-4-32(23-9-6-5-7-10-23)33(20(2)34)24-15-12-21(13-16-24)28(35)31-18-8-11-26(30-3)25-19-22(29)14-17-27(25)31/h5-7,9-10,12-17,19,26,30H,4,8,11,18H2,1-3H3
InChIKeyAMRAWPKEKQTMNS-UHFFFAOYSA-N
MW491.04 g/mol
LogP5.84
Rot. Bonds6

About N-[4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-N'-ethyl-N'-phenylacetohydrazide

N-[4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-N'-ethyl-N'-phenylacetohydrazide (PubChem CID 19608160) has the molecular formula C28H31ClN4O2 and a molecular weight of 491.04 g/mol. Its IUPAC name is N-[4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-N'-ethyl-N'-phenylacetohydrazide.

Molecular Properties

Compound NameN-[4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-N'-ethyl-N'-phenylacetohydrazide
PubChem CID19608160
Molecular FormulaC28H31ClN4O2
Molecular Weight491.04 g/mol
Exact Mass490.21
IUPAC NameN-[4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-N'-ethyl-N'-phenylacetohydrazide
SMILESCCN(c1ccccc1)N(C(C)=O)c1ccc(C(=O)N2CCCC(NC)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C28H31ClN4O2/c1-4-32(23-9-6-5-7-10-23)33(20(2)34)24-15-12-21(13-16-24)28(35)31-18-8-11-26(30-3)25-19-22(29)14-17-27(25)31/h5-7,9-10,12-17,19,26,30H,4,8,11,18H2,1-3H3
InChIKeyAMRAWPKEKQTMNS-UHFFFAOYSA-N
XLogP5.84
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.04
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-phenylmethanone
CID 114335708
N-[4-[6-chloro-4-(methylamino)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]-2-methylbenzamide
CID 57135530
N-[3-chloro-4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(2-methylphenyl)acetamide
CID 18917361
[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl] 4-[(2-chlorobenzoyl)amino]benzoate
CID 10163075
N-[4-[(5R)-7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 176507654
N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-(2-methylphenyl)propanamide
CID 67645839
N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-3-methylphenyl]benzamide
CID 71767691
methyl 2-[7-chloro-1-[6-[(2-chlorobenzoyl)amino]pyridine-3-carbonyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate
CID 22903502
N-[5-[5-(2-acetamidoethyl)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide
CID 22903470
N-[4-[5-[ethyl(methyl)amino]-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 70064160
5-(methylamino)-N-propyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 114335860
(6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-(4-propan-2-ylphenyl)methanone
CID 110636341

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-N'-ethyl-N'-phenylacetohydrazide?
The IUPAC name of N-[4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-N'-ethyl-N'-phenylacetohydrazide (CID 19608160) is N-[4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-N'-ethyl-N'-phenylacetohydrazide.
What is the SMILES notation for N-[4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-N'-ethyl-N'-phenylacetohydrazide?
The canonical SMILES for N-[4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-N'-ethyl-N'-phenylacetohydrazide is CCN(c1ccccc1)N(C(C)=O)c1ccc(C(=O)N2CCCC(NC)c3cc(Cl)ccc32)cc1.
What is the InChIKey of N-[4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-N'-ethyl-N'-phenylacetohydrazide?
The InChIKey is AMRAWPKEKQTMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O2/c1-4-32(23-9-6-5-7-10-23)33(20(2)34)24-15-12-21(13-16-24)28(35)31-18-8-11-26(30-3)25-19-22(29)14-17-27(25)31/h5-7,9-10,12-17,19,26,30H,4,8,11,18H2,1-3H3.
What are the key properties of N-[4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-N'-ethyl-N'-phenylacetohydrazide?
N-[4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-N'-ethyl-N'-phenylacetohydrazide has a molecular weight of 491.04 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-N'-ethyl-N'-phenylacetohydrazide is sourced from PubChem (CID 19608160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).