3-[[2-[3-[benzyl(methyl)carbamoyl]anilino]-2-oxoethyl]amino]-N-propan-2-ylbenzamide

C27H30N4O3 — CID 54833586

IUPAC3-[[2-[3-[benzyl(methyl)carbamoyl]anilino]-2-oxoethyl]amino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(NCC(=O)Nc2cccc(C(=O)N(C)Cc3ccccc3)c2)c1
InChIInChI=1S/C27H30N4O3/c1-19(2)29-26(33)21-11-7-13-23(15-21)28-17-25(32)30-24-14-8-12-22(16-24)27(34)31(3)18-20-9-5-4-6-10-20/h4-16,19,28H,17-18H2,1-3H3,(H,29,33)(H,30,32)
InChIKeyMKDLBHKTZWTYJI-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.15
Rot. Bonds9

About 3-[[2-[3-[benzyl(methyl)carbamoyl]anilino]-2-oxoethyl]amino]-N-propan-2-ylbenzamide

3-[[2-[3-[benzyl(methyl)carbamoyl]anilino]-2-oxoethyl]amino]-N-propan-2-ylbenzamide (PubChem CID 54833586) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 3-[[2-[3-[benzyl(methyl)carbamoyl]anilino]-2-oxoethyl]amino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[[2-[3-[benzyl(methyl)carbamoyl]anilino]-2-oxoethyl]amino]-N-propan-2-ylbenzamide
PubChem CID54833586
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name3-[[2-[3-[benzyl(methyl)carbamoyl]anilino]-2-oxoethyl]amino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(NCC(=O)Nc2cccc(C(=O)N(C)Cc3ccccc3)c2)c1
InChIInChI=1S/C27H30N4O3/c1-19(2)29-26(33)21-11-7-13-23(15-21)28-17-25(32)30-24-14-8-12-22(16-24)27(34)31(3)18-20-9-5-4-6-10-20/h4-16,19,28H,17-18H2,1-3H3,(H,29,33)(H,30,32)
InChIKeyMKDLBHKTZWTYJI-UHFFFAOYSA-N
XLogP4.15
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 ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(3-benzamidoanilino)-2-oxoethyl]amino]-N-benzyl-N-methylbenzamide
CID 54842144
3-[[2-(3-acetamidoanilino)acetyl]amino]-N-benzyl-N-methylbenzamide
CID 54831451
N-benzyl-N-methyl-3-[[2-oxo-2-(4-propan-2-yloxyanilino)ethyl]amino]benzamide
CID 54841824
3-[[2-(4-acetamidoanilino)-2-oxoethyl]amino]-N-benzyl-N-methylbenzamide
CID 54841952
methyl 4-[[2-[3-[benzyl(methyl)carbamoyl]anilino]acetyl]amino]benzoate
CID 54842086
N-benzyl-3-[[2-(3,5-dichloroanilino)acetyl]amino]-N-methylbenzamide
CID 54813258
N-benzyl-N-methyl-3-[[2-oxo-2-[3-(2-phenylethoxy)anilino]ethyl]amino]benzamide
CID 54841930
N-benzyl-N-methyl-3-[[2-[3-(pyrrolidine-1-carbonyl)anilino]acetyl]amino]benzamide
CID 54841183
N-benzyl-3-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]amino]-N-methylbenzamide
CID 54842189
N-benzyl-3-[[2-(3-chloro-4-methylanilino)acetyl]amino]-N-methylbenzamide
CID 54816242
N-benzyl-3-[[2-[4-(tert-butylcarbamoyl)anilino]-2-oxoethyl]amino]-N-methylbenzamide
CID 54842043
N-benzyl-3-[[2-[3-(hexanoylamino)anilino]acetyl]amino]-N-methylbenzamide
CID 54841033

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-[benzyl(methyl)carbamoyl]anilino]-2-oxoethyl]amino]-N-propan-2-ylbenzamide?
The IUPAC name of 3-[[2-[3-[benzyl(methyl)carbamoyl]anilino]-2-oxoethyl]amino]-N-propan-2-ylbenzamide (CID 54833586) is 3-[[2-[3-[benzyl(methyl)carbamoyl]anilino]-2-oxoethyl]amino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[[2-[3-[benzyl(methyl)carbamoyl]anilino]-2-oxoethyl]amino]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[[2-[3-[benzyl(methyl)carbamoyl]anilino]-2-oxoethyl]amino]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1cccc(NCC(=O)Nc2cccc(C(=O)N(C)Cc3ccccc3)c2)c1.
What is the InChIKey of 3-[[2-[3-[benzyl(methyl)carbamoyl]anilino]-2-oxoethyl]amino]-N-propan-2-ylbenzamide?
The InChIKey is MKDLBHKTZWTYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-19(2)29-26(33)21-11-7-13-23(15-21)28-17-25(32)30-24-14-8-12-22(16-24)27(34)31(3)18-20-9-5-4-6-10-20/h4-16,19,28H,17-18H2,1-3H3,(H,29,33)(H,30,32).
What are the key properties of 3-[[2-[3-[benzyl(methyl)carbamoyl]anilino]-2-oxoethyl]amino]-N-propan-2-ylbenzamide?
3-[[2-[3-[benzyl(methyl)carbamoyl]anilino]-2-oxoethyl]amino]-N-propan-2-ylbenzamide has a molecular weight of 458.56 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-[benzyl(methyl)carbamoyl]anilino]-2-oxoethyl]amino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 54833586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).