3-[3-[acetyl(propan-2-yl)amino]propylcarbamoylamino]-4-methyl-N-phenylbenzamide

C23H30N4O3 — CID 47039647

IUPAC3-[3-[acetyl(propan-2-yl)amino]propylcarbamoylamino]-4-methyl-N-phenylbenzamide
SMILESCC(=O)N(CCCNC(=O)Nc1cc(C(=O)Nc2ccccc2)ccc1C)C(C)C
InChIInChI=1S/C23H30N4O3/c1-16(2)27(18(4)28)14-8-13-24-23(30)26-21-15-19(12-11-17(21)3)22(29)25-20-9-6-5-7-10-20/h5-7,9-12,15-16H,8,13-14H2,1-4H3,(H,25,29)(H2,24,26,30)
InChIKeyUKWGVJHUKMIVSM-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.02
Rot. Bonds8

About 3-[3-[acetyl(propan-2-yl)amino]propylcarbamoylamino]-4-methyl-N-phenylbenzamide

3-[3-[acetyl(propan-2-yl)amino]propylcarbamoylamino]-4-methyl-N-phenylbenzamide (PubChem CID 47039647) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-[3-[acetyl(propan-2-yl)amino]propylcarbamoylamino]-4-methyl-N-phenylbenzamide.

Molecular Properties

Compound Name3-[3-[acetyl(propan-2-yl)amino]propylcarbamoylamino]-4-methyl-N-phenylbenzamide
PubChem CID47039647
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name3-[3-[acetyl(propan-2-yl)amino]propylcarbamoylamino]-4-methyl-N-phenylbenzamide
SMILESCC(=O)N(CCCNC(=O)Nc1cc(C(=O)Nc2ccccc2)ccc1C)C(C)C
InChIInChI=1S/C23H30N4O3/c1-16(2)27(18(4)28)14-8-13-24-23(30)26-21-15-19(12-11-17(21)3)22(29)25-20-9-6-5-7-10-20/h5-7,9-12,15-16H,8,13-14H2,1-4H3,(H,25,29)(H2,24,26,30)
InChIKeyUKWGVJHUKMIVSM-UHFFFAOYSA-N
XLogP4.02
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-(2-methylpropanoylamino)-N-phenylbenzamide
CID 86977710
4-methyl-3-[(2-methyl-2-propan-2-yloxypropanoyl)amino]-N-phenylbenzamide
CID 167818948
3-[[4-(difluoromethoxy)phenyl]methylcarbamoylamino]-4-methyl-N-phenylbenzamide
CID 55738794
1-(2,5-dimethylphenyl)-3-[3-(N-methylanilino)propyl]urea
CID 3822405
3-[[4-(methoxymethyl)phenyl]carbamoylamino]-4-methyl-N-phenylbenzamide
CID 119049757
4-methyl-4-[[2-methyl-5-(phenylcarbamoyl)phenyl]carbamoylamino]pentanoic acid
CID 122076052
N-(3-acetamido-4-methylphenyl)-4-(phenylcarbamoylamino)benzamide
CID 55847462
1-(3-anilinopropyl)-3-[3-(3-anilinopropylcarbamoylamino)-4-methylphenyl]urea
CID 51134080
4-methyl-3-(phenylcarbamoylamino)benzamide
CID 110472244
N-[2-[acetyl(propan-2-yl)amino]ethyl]benzamide
CID 113051974
3-[(3-cyanophenyl)carbamoylamino]-4-methyl-N-phenylbenzamide
CID 141480879
1-(5-acetyl-2-methylphenyl)-3-(3-methylbutyl)urea
CID 110618442

Frequently Asked Questions

What is the IUPAC name of 3-[3-[acetyl(propan-2-yl)amino]propylcarbamoylamino]-4-methyl-N-phenylbenzamide?
The IUPAC name of 3-[3-[acetyl(propan-2-yl)amino]propylcarbamoylamino]-4-methyl-N-phenylbenzamide (CID 47039647) is 3-[3-[acetyl(propan-2-yl)amino]propylcarbamoylamino]-4-methyl-N-phenylbenzamide.
What is the SMILES notation for 3-[3-[acetyl(propan-2-yl)amino]propylcarbamoylamino]-4-methyl-N-phenylbenzamide?
The canonical SMILES for 3-[3-[acetyl(propan-2-yl)amino]propylcarbamoylamino]-4-methyl-N-phenylbenzamide is CC(=O)N(CCCNC(=O)Nc1cc(C(=O)Nc2ccccc2)ccc1C)C(C)C.
What is the InChIKey of 3-[3-[acetyl(propan-2-yl)amino]propylcarbamoylamino]-4-methyl-N-phenylbenzamide?
The InChIKey is UKWGVJHUKMIVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-16(2)27(18(4)28)14-8-13-24-23(30)26-21-15-19(12-11-17(21)3)22(29)25-20-9-6-5-7-10-20/h5-7,9-12,15-16H,8,13-14H2,1-4H3,(H,25,29)(H2,24,26,30).
What are the key properties of 3-[3-[acetyl(propan-2-yl)amino]propylcarbamoylamino]-4-methyl-N-phenylbenzamide?
3-[3-[acetyl(propan-2-yl)amino]propylcarbamoylamino]-4-methyl-N-phenylbenzamide has a molecular weight of 410.52 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[acetyl(propan-2-yl)amino]propylcarbamoylamino]-4-methyl-N-phenylbenzamide is sourced from PubChem (CID 47039647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).