4-chloro-N-[3-[[4-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropyl]benzamide

C21H24ClN3O3 — CID 55510352

IUPAC4-chloro-N-[3-[[4-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropyl]benzamide
SMILESCC(C)C(=O)Nc1ccc(CNC(=O)CCNC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H24ClN3O3/c1-14(2)20(27)25-18-9-3-15(4-10-18)13-24-19(26)11-12-23-21(28)16-5-7-17(22)8-6-16/h3-10,14H,11-13H2,1-2H3,(H,23,28)(H,24,26)(H,25,27)
InChIKeyVAWMSHJOHZQLSS-UHFFFAOYSA-N
MW401.89 g/mol
LogP3.37
Rot. Bonds8

About 4-chloro-N-[3-[[4-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropyl]benzamide

4-chloro-N-[3-[[4-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropyl]benzamide (PubChem CID 55510352) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is 4-chloro-N-[3-[[4-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[[4-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropyl]benzamide
PubChem CID55510352
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name4-chloro-N-[3-[[4-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropyl]benzamide
SMILESCC(C)C(=O)Nc1ccc(CNC(=O)CCNC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H24ClN3O3/c1-14(2)20(27)25-18-9-3-15(4-10-18)13-24-19(26)11-12-23-21(28)16-5-7-17(22)8-6-16/h3-10,14H,11-13H2,1-2H3,(H,23,28)(H,24,26)(H,25,27)
InChIKeyVAWMSHJOHZQLSS-UHFFFAOYSA-N
XLogP3.37
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[[[2-(4-chlorophenyl)acetyl]amino]methyl]phenyl]-2-methylpropanamide
CID 18151252
4-tert-butyl-N-[3-[[3-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropyl]benzamide
CID 33024025
5-bromo-N-[[4-(2-methylpropanoylamino)phenyl]methyl]pentanamide
CID 107907654
4-[(carbamoylamino)methyl]-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 36557221
N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4-methylsulfinylbenzamide
CID 51334218
methyl 4-[3-[(4-chlorobenzoyl)amino]propanoylamino]benzoate
CID 7741241
N-[3-(4-bromoanilino)-3-oxopropyl]-4-chlorobenzamide
CID 7946251
4-chloro-N-[3-(4-methylsulfanylanilino)-3-oxopropyl]benzamide
CID 9153985
N-[[4-(carbamoylamino)phenyl]methyl]-4-chlorobenzamide
CID 52552945
3-(4-tert-butylanilino)-N-[(4-chlorophenyl)methyl]propanamide
CID 109021704
N-[4-[(2-methoxyethylcarbamoylamino)methyl]phenyl]-2-methylpropanamide
CID 38154617
4-chloro-N-[3-[(3-methoxyphenyl)methylamino]-3-oxopropyl]benzamide
CID 9495839

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[[4-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropyl]benzamide?
The IUPAC name of 4-chloro-N-[3-[[4-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropyl]benzamide (CID 55510352) is 4-chloro-N-[3-[[4-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-chloro-N-[3-[[4-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropyl]benzamide?
The canonical SMILES for 4-chloro-N-[3-[[4-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropyl]benzamide is CC(C)C(=O)Nc1ccc(CNC(=O)CCNC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-[3-[[4-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropyl]benzamide?
The InChIKey is VAWMSHJOHZQLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-14(2)20(27)25-18-9-3-15(4-10-18)13-24-19(26)11-12-23-21(28)16-5-7-17(22)8-6-16/h3-10,14H,11-13H2,1-2H3,(H,23,28)(H,24,26)(H,25,27).
What are the key properties of 4-chloro-N-[3-[[4-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropyl]benzamide?
4-chloro-N-[3-[[4-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropyl]benzamide has a molecular weight of 401.89 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[[4-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropyl]benzamide is sourced from PubChem (CID 55510352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).