N-[3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]-2-chlorobenzamide

C28H32ClN3O3 — CID 93128214

IUPACN-[3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]-2-chlorobenzamide
SMILESCC[C@H](C)N(Cc1cc(NC(=O)c2ccccc2Cl)ccc1N(C)C)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C28H32ClN3O3/c1-6-19(2)32(28(34)20-11-14-23(35-5)15-12-20)18-21-17-22(13-16-26(21)31(3)4)30-27(33)24-9-7-8-10-25(24)29/h7-17,19H,6,18H2,1-5H3,(H,30,33)/t19-/m0/s1
InChIKeyIOQXAVUQHGVKDL-IBGZPJMESA-N
MW494.04 g/mol
LogP6.11
Rot. Bonds9

About N-[3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]-2-chlorobenzamide

N-[3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]-2-chlorobenzamide (PubChem CID 93128214) has the molecular formula C28H32ClN3O3 and a molecular weight of 494.04 g/mol. Its IUPAC name is N-[3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]-2-chlorobenzamide
PubChem CID93128214
Molecular FormulaC28H32ClN3O3
Molecular Weight494.04 g/mol
Exact Mass493.21
IUPAC NameN-[3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]-2-chlorobenzamide
SMILESCC[C@H](C)N(Cc1cc(NC(=O)c2ccccc2Cl)ccc1N(C)C)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C28H32ClN3O3/c1-6-19(2)32(28(34)20-11-14-23(35-5)15-12-20)18-21-17-22(13-16-26(21)31(3)4)30-27(33)24-9-7-8-10-25(24)29/h7-17,19H,6,18H2,1-5H3,(H,30,33)/t19-/m0/s1
InChIKeyIOQXAVUQHGVKDL-IBGZPJMESA-N
XLogP6.11
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.04
LogP ≤ 56.11
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-[[[(2R)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]thiophene-2-carboxamide
CID 93128215
N-[(2S)-butan-2-yl]-N-[[5-[(2-chlorobenzoyl)amino]-2-(dimethylamino)phenyl]methyl]thiophene-2-carboxamide
CID 93128947
2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-(1-phenylethyl)amino]methyl]phenyl]benzamide
CID 42816527
N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide
CID 93128295
N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-4-methoxy-N-(3-methylbutan-2-yl)benzamide
CID 42816979
N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-4-methoxy-N-propan-2-ylbenzamide
CID 42816381
N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-4-methoxybenzamide
CID 93019418
2-chloro-N-[3-[[cyclopropanecarbonyl-[(1S)-1-phenylethyl]amino]methyl]-4-(dimethylamino)phenyl]benzamide
CID 93128344
N-[(2S)-butan-2-yl]-N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]-2-ethylbutanamide
CID 93129099
N-butan-2-yl-N-[[5-(cyclopropanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-3-methylbenzamide
CID 42817282
2-chloro-N-[3-[[cyclopropyl-[(2S)-2-phenylbutanoyl]amino]methyl]-4-(dimethylamino)phenyl]benzamide
CID 93128986
2-chloro-N-[4-(dimethylcarbamoyl)phenyl]benzamide
CID 8698586

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]-2-chlorobenzamide?
The IUPAC name of N-[3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]-2-chlorobenzamide (CID 93128214) is N-[3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]-2-chlorobenzamide.
What is the SMILES notation for N-[3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]-2-chlorobenzamide?
The canonical SMILES for N-[3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]-2-chlorobenzamide is CC[C@H](C)N(Cc1cc(NC(=O)c2ccccc2Cl)ccc1N(C)C)C(=O)c1ccc(OC)cc1.
What is the InChIKey of N-[3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]-2-chlorobenzamide?
The InChIKey is IOQXAVUQHGVKDL-IBGZPJMESA-N. The full InChI is InChI=1S/C28H32ClN3O3/c1-6-19(2)32(28(34)20-11-14-23(35-5)15-12-20)18-21-17-22(13-16-26(21)31(3)4)30-27(33)24-9-7-8-10-25(24)29/h7-17,19H,6,18H2,1-5H3,(H,30,33)/t19-/m0/s1.
What are the key properties of N-[3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]-2-chlorobenzamide?
N-[3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]-2-chlorobenzamide has a molecular weight of 494.04 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]-4-(dimethylamino)phenyl]-2-chlorobenzamide is sourced from PubChem (CID 93128214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).