N-[4-[[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]amino]phenyl]-3-methylbenzamide

C27H30N4O3 — CID 54840317

IUPACN-[4-[[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]amino]phenyl]-3-methylbenzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)CNc2ccc(NC(=O)c3cccc(C)c3)cc2)cc1
InChIInChI=1S/C27H30N4O3/c1-4-31(5-2)27(34)20-9-11-23(12-10-20)29-25(32)18-28-22-13-15-24(16-14-22)30-26(33)21-8-6-7-19(3)17-21/h6-17,28H,4-5,18H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyRECIKYXLAIDBPK-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.78
Rot. Bonds9

About N-[4-[[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]amino]phenyl]-3-methylbenzamide

N-[4-[[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]amino]phenyl]-3-methylbenzamide (PubChem CID 54840317) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is N-[4-[[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]amino]phenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[4-[[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]amino]phenyl]-3-methylbenzamide
PubChem CID54840317
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC NameN-[4-[[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]amino]phenyl]-3-methylbenzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)CNc2ccc(NC(=O)c3cccc(C)c3)cc2)cc1
InChIInChI=1S/C27H30N4O3/c1-4-31(5-2)27(34)20-9-11-23(12-10-20)29-25(32)18-28-22-13-15-24(16-14-22)30-26(33)21-8-6-7-19(3)17-21/h6-17,28H,4-5,18H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyRECIKYXLAIDBPK-UHFFFAOYSA-N
XLogP4.78
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 ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[[2-[4-(ethylcarbamoyl)anilino]acetyl]amino]phenyl]-3-methylbenzamide
CID 54839088
N-[4-[[2-[3-(dipropylcarbamoyl)anilino]-2-oxoethyl]amino]phenyl]-3-methylbenzamide
CID 54842373
N-[4-[[2-(4-bromoanilino)-2-oxoethyl]amino]phenyl]-3-methylbenzamide
CID 54840309
N-[3-(diethylcarbamoyl)phenyl]-3-methylbenzamide
CID 17194507
4-[[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]amino]-N-methylbenzamide
CID 54846187
N-butan-2-yl-3-[[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]amino]benzamide
CID 54835105
3-[[2-[4-(diethylcarbamoyl)anilino]acetyl]amino]-N-(2-methoxyethyl)benzamide
CID 54833883
3-methyl-N-[4-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]phenyl]benzamide
CID 54840407
4-[[2-(4-bromoanilino)-2-oxoethyl]amino]-N,N-diethylbenzamide
CID 54834198
N,N-diethyl-4-[[2-(4-iodoanilino)acetyl]amino]benzamide
CID 54812461
3-methyl-N-[4-[[2-(4-propan-2-yloxyanilino)acetyl]amino]phenyl]benzamide
CID 54822485
3-methyl-N-[4-[[2-[3-[methyl(phenyl)carbamoyl]anilino]-2-oxoethyl]amino]phenyl]benzamide
CID 54840259

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]amino]phenyl]-3-methylbenzamide?
The IUPAC name of N-[4-[[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]amino]phenyl]-3-methylbenzamide (CID 54840317) is N-[4-[[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]amino]phenyl]-3-methylbenzamide.
What is the SMILES notation for N-[4-[[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]amino]phenyl]-3-methylbenzamide?
The canonical SMILES for N-[4-[[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]amino]phenyl]-3-methylbenzamide is CCN(CC)C(=O)c1ccc(NC(=O)CNc2ccc(NC(=O)c3cccc(C)c3)cc2)cc1.
What is the InChIKey of N-[4-[[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]amino]phenyl]-3-methylbenzamide?
The InChIKey is RECIKYXLAIDBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-4-31(5-2)27(34)20-9-11-23(12-10-20)29-25(32)18-28-22-13-15-24(16-14-22)30-26(33)21-8-6-7-19(3)17-21/h6-17,28H,4-5,18H2,1-3H3,(H,29,32)(H,30,33).
What are the key properties of N-[4-[[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]amino]phenyl]-3-methylbenzamide?
N-[4-[[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]amino]phenyl]-3-methylbenzamide has a molecular weight of 458.56 g/mol, XLogP of 4.78, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]amino]phenyl]-3-methylbenzamide is sourced from PubChem (CID 54840317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).