N-[4-[[(E)-5-amino-1-anilino-5-methyl-3-(methylamino)-1-oxohex-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-5-chloro-2-ethoxybenzamide

C29H40ClN5O4 — CID 144906401

IUPACN-[4-[[(E)-5-amino-1-anilino-5-methyl-3-(methylamino)-1-oxohex-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-5-chloro-2-ethoxybenzamide
SMILESCCOc1ccc(Cl)cc1C(=O)NCC(C)(C)CC(=O)N/C(C(=O)Nc1ccccc1)=C(\CC(C)(C)N)NC
InChIInChI=1S/C29H40ClN5O4/c1-7-39-23-14-13-19(30)15-21(23)26(37)33-18-28(2,3)17-24(36)35-25(22(32-6)16-29(4,5)31)27(38)34-20-11-9-8-10-12-20/h8-15,32H,7,16-18,31H2,1-6H3,(H,33,37)(H,34,38)(H,35,36)/b25-22+
InChIKeyWQMJENAKFDPDQM-YYDJUVGSSA-N
MW558.12 g/mol
LogP4.20
Rot. Bonds13

About N-[4-[[(E)-5-amino-1-anilino-5-methyl-3-(methylamino)-1-oxohex-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-5-chloro-2-ethoxybenzamide

N-[4-[[(E)-5-amino-1-anilino-5-methyl-3-(methylamino)-1-oxohex-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-5-chloro-2-ethoxybenzamide (PubChem CID 144906401) has the molecular formula C29H40ClN5O4 and a molecular weight of 558.12 g/mol. Its IUPAC name is N-[4-[[(E)-5-amino-1-anilino-5-methyl-3-(methylamino)-1-oxohex-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-5-chloro-2-ethoxybenzamide.

Molecular Properties

Compound NameN-[4-[[(E)-5-amino-1-anilino-5-methyl-3-(methylamino)-1-oxohex-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-5-chloro-2-ethoxybenzamide
PubChem CID144906401
Molecular FormulaC29H40ClN5O4
Molecular Weight558.12 g/mol
Exact Mass557.28
IUPAC NameN-[4-[[(E)-5-amino-1-anilino-5-methyl-3-(methylamino)-1-oxohex-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-5-chloro-2-ethoxybenzamide
SMILESCCOc1ccc(Cl)cc1C(=O)NCC(C)(C)CC(=O)N/C(C(=O)Nc1ccccc1)=C(\CC(C)(C)N)NC
InChIInChI=1S/C29H40ClN5O4/c1-7-39-23-14-13-19(30)15-21(23)26(37)33-18-28(2,3)17-24(36)35-25(22(32-6)16-29(4,5)31)27(38)34-20-11-9-8-10-12-20/h8-15,32H,7,16-18,31H2,1-6H3,(H,33,37)(H,34,38)(H,35,36)/b25-22+
InChIKeyWQMJENAKFDPDQM-YYDJUVGSSA-N
XLogP4.20
TPSA134.58 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.12
LogP ≤ 54.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[[(E)-5-amino-1-anilino-5-methyl-3-(methylamino)-1-oxohex-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-5-chloro-2-ethoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[[(E)-1-anilino-5-(dimethylamino)-3-(methylamino)-1-oxopent-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-7-chloro-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 144906300
methyl 2-[4-[[4-[(5-chloro-2-ethoxybenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-methyl-5-oxo-1-phenylpyrazol-3-yl]acetate
CID 118332473
3-amino-N-(5-chloro-2-ethoxyphenyl)-3-methylbutanamide
CID 64683487
N-(2-amino-2-methylpropyl)-5-chloro-2-(difluoromethoxy)benzamide
CID 119626880
[(E)-2-[[4-[(5-bromo-2-ethoxypyridine-3-carbonyl)amino]-3,3-dimethylbutanoyl]amino]-5-methyl-3,5-bis(methylamino)hex-2-enoyl]-phenylazanium
CID 144906315
4-[(5-chloro-2-ethoxyphenyl)methylamino]-3,3-dimethyl-N-[(E)-4-methyl-3-(methylamino)-1-oxohex-2-en-2-yl]butanamide;N-methylaniline
CID 144906151
N-(3-amino-2,2-dimethylpropyl)-2-ethoxybenzamide
CID 115365704
5-chloro-2-[2-(diethylamino)-2-oxoethoxy]-N-phenylbenzamide
CID 7893374
[2-(3-chloroanilino)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 2548139
4-[(5-chloro-2-ethoxyphenyl)methylamino]-3,3-dimethyl-N-[(E)-3-(methylamino)-1-oxobut-2-en-2-yl]butanamide
CID 144906134
1-(5-chloro-2-ethoxyphenyl)sulfonyl-3-phenylurea
CID 118729548
2-ethoxy-N-(2-hydroxy-2-phenylpropyl)benzamide
CID 121111925

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-5-amino-1-anilino-5-methyl-3-(methylamino)-1-oxohex-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-5-chloro-2-ethoxybenzamide?
The IUPAC name of N-[4-[[(E)-5-amino-1-anilino-5-methyl-3-(methylamino)-1-oxohex-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-5-chloro-2-ethoxybenzamide (CID 144906401) is N-[4-[[(E)-5-amino-1-anilino-5-methyl-3-(methylamino)-1-oxohex-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-5-chloro-2-ethoxybenzamide.
What is the SMILES notation for N-[4-[[(E)-5-amino-1-anilino-5-methyl-3-(methylamino)-1-oxohex-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-5-chloro-2-ethoxybenzamide?
The canonical SMILES for N-[4-[[(E)-5-amino-1-anilino-5-methyl-3-(methylamino)-1-oxohex-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-5-chloro-2-ethoxybenzamide is CCOc1ccc(Cl)cc1C(=O)NCC(C)(C)CC(=O)N/C(C(=O)Nc1ccccc1)=C(\CC(C)(C)N)NC.
What is the InChIKey of N-[4-[[(E)-5-amino-1-anilino-5-methyl-3-(methylamino)-1-oxohex-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-5-chloro-2-ethoxybenzamide?
The InChIKey is WQMJENAKFDPDQM-YYDJUVGSSA-N. The full InChI is InChI=1S/C29H40ClN5O4/c1-7-39-23-14-13-19(30)15-21(23)26(37)33-18-28(2,3)17-24(36)35-25(22(32-6)16-29(4,5)31)27(38)34-20-11-9-8-10-12-20/h8-15,32H,7,16-18,31H2,1-6H3,(H,33,37)(H,34,38)(H,35,36)/b25-22+.
What are the key properties of N-[4-[[(E)-5-amino-1-anilino-5-methyl-3-(methylamino)-1-oxohex-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-5-chloro-2-ethoxybenzamide?
N-[4-[[(E)-5-amino-1-anilino-5-methyl-3-(methylamino)-1-oxohex-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-5-chloro-2-ethoxybenzamide has a molecular weight of 558.12 g/mol, XLogP of 4.20, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(E)-5-amino-1-anilino-5-methyl-3-(methylamino)-1-oxohex-2-en-2-yl]amino]-2,2-dimethyl-4-oxobutyl]-5-chloro-2-ethoxybenzamide is sourced from PubChem (CID 144906401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).