3-[[2-[4-(butan-2-ylcarbamoyl)anilino]acetyl]amino]-N-methyl-N-phenylbenzamide

C27H30N4O3 — CID 54837059

IUPAC3-[[2-[4-(butan-2-ylcarbamoyl)anilino]acetyl]amino]-N-methyl-N-phenylbenzamide
SMILESCCC(C)NC(=O)c1ccc(NCC(=O)Nc2cccc(C(=O)N(C)c3ccccc3)c2)cc1
InChIInChI=1S/C27H30N4O3/c1-4-19(2)29-26(33)20-13-15-22(16-14-20)28-18-25(32)30-23-10-8-9-21(17-23)27(34)31(3)24-11-6-5-7-12-24/h5-17,19,28H,4,18H2,1-3H3,(H,29,33)(H,30,32)
InChIKeyHQMBNRBPRJCRGZ-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.54
Rot. Bonds9

About 3-[[2-[4-(butan-2-ylcarbamoyl)anilino]acetyl]amino]-N-methyl-N-phenylbenzamide

3-[[2-[4-(butan-2-ylcarbamoyl)anilino]acetyl]amino]-N-methyl-N-phenylbenzamide (PubChem CID 54837059) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 3-[[2-[4-(butan-2-ylcarbamoyl)anilino]acetyl]amino]-N-methyl-N-phenylbenzamide.

Molecular Properties

Compound Name3-[[2-[4-(butan-2-ylcarbamoyl)anilino]acetyl]amino]-N-methyl-N-phenylbenzamide
PubChem CID54837059
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name3-[[2-[4-(butan-2-ylcarbamoyl)anilino]acetyl]amino]-N-methyl-N-phenylbenzamide
SMILESCCC(C)NC(=O)c1ccc(NCC(=O)Nc2cccc(C(=O)N(C)c3ccccc3)c2)cc1
InChIInChI=1S/C27H30N4O3/c1-4-19(2)29-26(33)20-13-15-22(16-14-20)28-18-25(32)30-23-10-8-9-21(17-23)27(34)31(3)24-11-6-5-7-12-24/h5-17,19,28H,4,18H2,1-3H3,(H,29,33)(H,30,32)
InChIKeyHQMBNRBPRJCRGZ-UHFFFAOYSA-N
XLogP4.54
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[2-[4-(butan-2-ylcarbamoyl)anilino]acetyl]amino]-N-methyl-N-phenylbenzamide with MolForge

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Related Compounds

N-butan-2-yl-3-[[2-[4-(dimethylcarbamoyl)anilino]acetyl]amino]benzamide
CID 54840688
3-[[2-[4-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]-N,N-diethylbenzamide
CID 54832656
N-butan-2-yl-3-[[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]amino]benzamide
CID 54835017
3-[[2-(3-acetamidoanilino)-2-oxoethyl]amino]-N-methyl-N-phenylbenzamide
CID 54837465
3-methyl-N-[4-[[2-[3-[methyl(phenyl)carbamoyl]anilino]-2-oxoethyl]amino]phenyl]benzamide
CID 54840259
N-methyl-3-[[2-[4-(3-methylbutanoylamino)anilino]-2-oxoethyl]amino]-N-phenylbenzamide
CID 54837466
N-methyl-3-[[2-[4-(2-methylpropanoylamino)anilino]-2-oxoethyl]amino]-N-phenylbenzamide
CID 54837413
3-[[2-(3,4-dimethylanilino)-2-oxoethyl]amino]-N-methyl-N-phenylbenzamide
CID 54837458
4-[[2-(3-acetamidoanilino)acetyl]amino]-N-butan-2-ylbenzamide
CID 54831862
N-butan-2-yl-3-[[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]amino]benzamide
CID 54835105
3-[[2-[3-(benzylcarbamoyl)anilino]-2-oxoethyl]amino]-N-butan-2-ylbenzamide
CID 54834929
4-[[2-[4-[methyl(phenyl)carbamoyl]anilino]acetyl]amino]-N-(1-phenylethyl)benzamide
CID 54838229

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(butan-2-ylcarbamoyl)anilino]acetyl]amino]-N-methyl-N-phenylbenzamide?
The IUPAC name of 3-[[2-[4-(butan-2-ylcarbamoyl)anilino]acetyl]amino]-N-methyl-N-phenylbenzamide (CID 54837059) is 3-[[2-[4-(butan-2-ylcarbamoyl)anilino]acetyl]amino]-N-methyl-N-phenylbenzamide.
What is the SMILES notation for 3-[[2-[4-(butan-2-ylcarbamoyl)anilino]acetyl]amino]-N-methyl-N-phenylbenzamide?
The canonical SMILES for 3-[[2-[4-(butan-2-ylcarbamoyl)anilino]acetyl]amino]-N-methyl-N-phenylbenzamide is CCC(C)NC(=O)c1ccc(NCC(=O)Nc2cccc(C(=O)N(C)c3ccccc3)c2)cc1.
What is the InChIKey of 3-[[2-[4-(butan-2-ylcarbamoyl)anilino]acetyl]amino]-N-methyl-N-phenylbenzamide?
The InChIKey is HQMBNRBPRJCRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-4-19(2)29-26(33)20-13-15-22(16-14-20)28-18-25(32)30-23-10-8-9-21(17-23)27(34)31(3)24-11-6-5-7-12-24/h5-17,19,28H,4,18H2,1-3H3,(H,29,33)(H,30,32).
What are the key properties of 3-[[2-[4-(butan-2-ylcarbamoyl)anilino]acetyl]amino]-N-methyl-N-phenylbenzamide?
3-[[2-[4-(butan-2-ylcarbamoyl)anilino]acetyl]amino]-N-methyl-N-phenylbenzamide has a molecular weight of 458.56 g/mol, XLogP of 4.54, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(butan-2-ylcarbamoyl)anilino]acetyl]amino]-N-methyl-N-phenylbenzamide is sourced from PubChem (CID 54837059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).