3-[[2-[4-[3-(dimethylamino)-3-oxopropyl]anilino]-2-oxoethyl]amino]-N-methyl-N-phenylbenzamide

C27H30N4O3 — CID 54838290

IUPAC3-[[2-[4-[3-(dimethylamino)-3-oxopropyl]anilino]-2-oxoethyl]amino]-N-methyl-N-phenylbenzamide
SMILESCN(C)C(=O)CCc1ccc(NC(=O)CNc2cccc(C(=O)N(C)c3ccccc3)c2)cc1
InChIInChI=1S/C27H30N4O3/c1-30(2)26(33)17-14-20-12-15-22(16-13-20)29-25(32)19-28-23-9-7-8-21(18-23)27(34)31(3)24-10-5-4-6-11-24/h4-13,15-16,18,28H,14,17,19H2,1-3H3,(H,29,32)
InChIKeyTXRRAVRBGPWHSO-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.03
Rot. Bonds9

About 3-[[2-[4-[3-(dimethylamino)-3-oxopropyl]anilino]-2-oxoethyl]amino]-N-methyl-N-phenylbenzamide

3-[[2-[4-[3-(dimethylamino)-3-oxopropyl]anilino]-2-oxoethyl]amino]-N-methyl-N-phenylbenzamide (PubChem CID 54838290) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 3-[[2-[4-[3-(dimethylamino)-3-oxopropyl]anilino]-2-oxoethyl]amino]-N-methyl-N-phenylbenzamide.

Molecular Properties

Compound Name3-[[2-[4-[3-(dimethylamino)-3-oxopropyl]anilino]-2-oxoethyl]amino]-N-methyl-N-phenylbenzamide
PubChem CID54838290
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name3-[[2-[4-[3-(dimethylamino)-3-oxopropyl]anilino]-2-oxoethyl]amino]-N-methyl-N-phenylbenzamide
SMILESCN(C)C(=O)CCc1ccc(NC(=O)CNc2cccc(C(=O)N(C)c3ccccc3)c2)cc1
InChIInChI=1S/C27H30N4O3/c1-30(2)26(33)17-14-20-12-15-22(16-13-20)29-25(32)19-28-23-9-7-8-21(18-23)27(34)31(3)24-10-5-4-6-11-24/h4-13,15-16,18,28H,14,17,19H2,1-3H3,(H,29,32)
InChIKeyTXRRAVRBGPWHSO-UHFFFAOYSA-N
XLogP4.03
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-[4-[3-(dimethylamino)-3-oxopropyl]anilino]-2-oxoethyl]amino]-N,N-dimethylbenzamide
CID 54840700
N,N-dimethyl-3-[[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]amino]benzamide
CID 54840725
3-[[2-[4-[3-(dimethylamino)-3-oxopropyl]anilino]-2-oxoethyl]amino]-N-propan-2-ylbenzamide
CID 54833387
3-[[2-(3-acetamidoanilino)-2-oxoethyl]amino]-N-methyl-N-phenylbenzamide
CID 54837465
3-[4-[[2-(3-acetamidoanilino)acetyl]amino]phenyl]-N,N-dimethylpropanamide
CID 54831723
N-methyl-3-[[2-[4-(2-methylpropanoylamino)anilino]-2-oxoethyl]amino]-N-phenylbenzamide
CID 54837413
N-methyl-3-[[2-[4-(3-methylbutanoylamino)anilino]-2-oxoethyl]amino]-N-phenylbenzamide
CID 54837466
3-[[2-(3,4-dimethylanilino)-2-oxoethyl]amino]-N-methyl-N-phenylbenzamide
CID 54837458
N-methyl-3-[[2-oxo-2-(2-phenylethylamino)ethyl]amino]-N-phenylbenzamide
CID 54837353
N-methyl-4-[[2-oxo-2-[3-(3-phenylpropanoylamino)anilino]ethyl]amino]-N-phenylbenzamide
CID 54838477
3-[3-(4-aminophenyl)propanoylamino]-N-methyl-N-phenylbenzamide
CID 54795361
3-[[2-(3-ethoxyanilino)-2-oxoethyl]amino]-N-methyl-N-phenylbenzamide
CID 54837384

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[3-(dimethylamino)-3-oxopropyl]anilino]-2-oxoethyl]amino]-N-methyl-N-phenylbenzamide?
The IUPAC name of 3-[[2-[4-[3-(dimethylamino)-3-oxopropyl]anilino]-2-oxoethyl]amino]-N-methyl-N-phenylbenzamide (CID 54838290) is 3-[[2-[4-[3-(dimethylamino)-3-oxopropyl]anilino]-2-oxoethyl]amino]-N-methyl-N-phenylbenzamide.
What is the SMILES notation for 3-[[2-[4-[3-(dimethylamino)-3-oxopropyl]anilino]-2-oxoethyl]amino]-N-methyl-N-phenylbenzamide?
The canonical SMILES for 3-[[2-[4-[3-(dimethylamino)-3-oxopropyl]anilino]-2-oxoethyl]amino]-N-methyl-N-phenylbenzamide is CN(C)C(=O)CCc1ccc(NC(=O)CNc2cccc(C(=O)N(C)c3ccccc3)c2)cc1.
What is the InChIKey of 3-[[2-[4-[3-(dimethylamino)-3-oxopropyl]anilino]-2-oxoethyl]amino]-N-methyl-N-phenylbenzamide?
The InChIKey is TXRRAVRBGPWHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-30(2)26(33)17-14-20-12-15-22(16-13-20)29-25(32)19-28-23-9-7-8-21(18-23)27(34)31(3)24-10-5-4-6-11-24/h4-13,15-16,18,28H,14,17,19H2,1-3H3,(H,29,32).
What are the key properties of 3-[[2-[4-[3-(dimethylamino)-3-oxopropyl]anilino]-2-oxoethyl]amino]-N-methyl-N-phenylbenzamide?
3-[[2-[4-[3-(dimethylamino)-3-oxopropyl]anilino]-2-oxoethyl]amino]-N-methyl-N-phenylbenzamide has a molecular weight of 458.56 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[3-(dimethylamino)-3-oxopropyl]anilino]-2-oxoethyl]amino]-N-methyl-N-phenylbenzamide is sourced from PubChem (CID 54838290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).