4-methoxy-N-[3-methyl-1-[2-methyl-5-(phenylcarbamoylamino)anilino]-1-oxobutan-2-yl]benzamide

C27H30N4O4 — CID 55700697

IUPAC4-methoxy-N-[3-methyl-1-[2-methyl-5-(phenylcarbamoylamino)anilino]-1-oxobutan-2-yl]benzamide
SMILESCOc1ccc(C(=O)NC(C(=O)Nc2cc(NC(=O)Nc3ccccc3)ccc2C)C(C)C)cc1
InChIInChI=1S/C27H30N4O4/c1-17(2)24(31-25(32)19-11-14-22(35-4)15-12-19)26(33)30-23-16-21(13-10-18(23)3)29-27(34)28-20-8-6-5-7-9-20/h5-17,24H,1-4H3,(H,30,33)(H,31,32)(H2,28,29,34)
InChIKeyFKDYPJKYTCSBDI-UHFFFAOYSA-N
MW474.56 g/mol
LogP5.04
Rot. Bonds8

About 4-methoxy-N-[3-methyl-1-[2-methyl-5-(phenylcarbamoylamino)anilino]-1-oxobutan-2-yl]benzamide

4-methoxy-N-[3-methyl-1-[2-methyl-5-(phenylcarbamoylamino)anilino]-1-oxobutan-2-yl]benzamide (PubChem CID 55700697) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is 4-methoxy-N-[3-methyl-1-[2-methyl-5-(phenylcarbamoylamino)anilino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[3-methyl-1-[2-methyl-5-(phenylcarbamoylamino)anilino]-1-oxobutan-2-yl]benzamide
PubChem CID55700697
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Name4-methoxy-N-[3-methyl-1-[2-methyl-5-(phenylcarbamoylamino)anilino]-1-oxobutan-2-yl]benzamide
SMILESCOc1ccc(C(=O)NC(C(=O)Nc2cc(NC(=O)Nc3ccccc3)ccc2C)C(C)C)cc1
InChIInChI=1S/C27H30N4O4/c1-17(2)24(31-25(32)19-11-14-22(35-4)15-12-19)26(33)30-23-16-21(13-10-18(23)3)29-27(34)28-20-8-6-5-7-9-20/h5-17,24H,1-4H3,(H,30,33)(H,31,32)(H2,28,29,34)
InChIKeyFKDYPJKYTCSBDI-UHFFFAOYSA-N
XLogP5.04
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]amino]-N-(4-methoxyphenyl)benzamide
CID 55342319
N-[(2R)-1-anilino-3-methyl-1-oxobutan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
CID 1203053
N-[(2S)-1-(3-bromoanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 9138331
N-(4,5-dimethoxy-2-methylphenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 17443206
N-[(2S)-1-(3-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 2709764
N-[1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 42909230
N-[1-[4-(cyclopropylcarbamoylamino)anilino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 55531749
N-(3-acetamido-4-methylphenyl)-4-(phenylcarbamoylamino)benzamide
CID 55847462
(2S)-N-(5-chloro-2-methylphenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 8502241
4-methoxy-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide
CID 8011547
4-[(3-methoxyphenyl)carbamoylamino]-N-propan-2-ylbenzamide
CID 17180581
methyl 4-[(2-benzamido-3-methylbutanoyl)amino]-3-methylbenzoate
CID 42941650

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[3-methyl-1-[2-methyl-5-(phenylcarbamoylamino)anilino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-methoxy-N-[3-methyl-1-[2-methyl-5-(phenylcarbamoylamino)anilino]-1-oxobutan-2-yl]benzamide (CID 55700697) is 4-methoxy-N-[3-methyl-1-[2-methyl-5-(phenylcarbamoylamino)anilino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-methoxy-N-[3-methyl-1-[2-methyl-5-(phenylcarbamoylamino)anilino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-methoxy-N-[3-methyl-1-[2-methyl-5-(phenylcarbamoylamino)anilino]-1-oxobutan-2-yl]benzamide is COc1ccc(C(=O)NC(C(=O)Nc2cc(NC(=O)Nc3ccccc3)ccc2C)C(C)C)cc1.
What is the InChIKey of 4-methoxy-N-[3-methyl-1-[2-methyl-5-(phenylcarbamoylamino)anilino]-1-oxobutan-2-yl]benzamide?
The InChIKey is FKDYPJKYTCSBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-17(2)24(31-25(32)19-11-14-22(35-4)15-12-19)26(33)30-23-16-21(13-10-18(23)3)29-27(34)28-20-8-6-5-7-9-20/h5-17,24H,1-4H3,(H,30,33)(H,31,32)(H2,28,29,34).
What are the key properties of 4-methoxy-N-[3-methyl-1-[2-methyl-5-(phenylcarbamoylamino)anilino]-1-oxobutan-2-yl]benzamide?
4-methoxy-N-[3-methyl-1-[2-methyl-5-(phenylcarbamoylamino)anilino]-1-oxobutan-2-yl]benzamide has a molecular weight of 474.56 g/mol, XLogP of 5.04, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[3-methyl-1-[2-methyl-5-(phenylcarbamoylamino)anilino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55700697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).