4-chloro-N-[3-methyl-1-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxopentan-2-yl]benzamide

C25H33ClN4O2 — CID 134016338

IUPAC4-chloro-N-[3-methyl-1-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxopentan-2-yl]benzamide
SMILESCCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCN(C)CC2)c(C)c1
InChIInChI=1S/C25H33ClN4O2/c1-5-17(2)23(28-24(31)19-6-8-20(26)9-7-19)25(32)27-21-10-11-22(18(3)16-21)30-14-12-29(4)13-15-30/h6-11,16-17,23H,5,12-15H2,1-4H3,(H,27,32)(H,28,31)
InChIKeyAHPXQEJVGCIZLA-UHFFFAOYSA-N
MW457.02 g/mol
LogP4.18
Rot. Bonds7

About 4-chloro-N-[3-methyl-1-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxopentan-2-yl]benzamide

4-chloro-N-[3-methyl-1-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxopentan-2-yl]benzamide (PubChem CID 134016338) has the molecular formula C25H33ClN4O2 and a molecular weight of 457.02 g/mol. Its IUPAC name is 4-chloro-N-[3-methyl-1-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-methyl-1-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxopentan-2-yl]benzamide
PubChem CID134016338
Molecular FormulaC25H33ClN4O2
Molecular Weight457.02 g/mol
Exact Mass456.23
IUPAC Name4-chloro-N-[3-methyl-1-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxopentan-2-yl]benzamide
SMILESCCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCN(C)CC2)c(C)c1
InChIInChI=1S/C25H33ClN4O2/c1-5-17(2)23(28-24(31)19-6-8-20(26)9-7-19)25(32)27-21-10-11-22(18(3)16-21)30-14-12-29(4)13-15-30/h6-11,16-17,23H,5,12-15H2,1-4H3,(H,27,32)(H,28,31)
InChIKeyAHPXQEJVGCIZLA-UHFFFAOYSA-N
XLogP4.18
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.02
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[3-methyl-1-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]benzamide
CID 134016340
2-(4-chlorophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 51273382
4-chloro-N-[(2R,3R)-1-(4-cyanoanilino)-3-methyl-1-oxopentan-2-yl]benzamide
CID 2523193
N-[3-methyl-1-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]furan-2-carboxamide
CID 134016359
N-[(2R,3S)-3-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-1-oxopentan-2-yl]benzamide
CID 25484039
4-chloro-N-[3-methyl-1-[4-[(2-morpholin-4-ylacetyl)amino]anilino]-1-oxopentan-2-yl]benzamide
CID 24620522
N-[1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxopentan-2-yl]-4-methylbenzamide
CID 42704155
3-acetamido-3-(4-chlorophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 55492554
3-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-[(2-phenoxyacetyl)amino]butanamide
CID 134016392
(2S)-2-(cyclopropylmethoxy)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 94797180
N-[1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 18186725
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 2363260

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-methyl-1-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxopentan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[3-methyl-1-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxopentan-2-yl]benzamide (CID 134016338) is 4-chloro-N-[3-methyl-1-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxopentan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[3-methyl-1-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxopentan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[3-methyl-1-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxopentan-2-yl]benzamide is CCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCN(C)CC2)c(C)c1.
What is the InChIKey of 4-chloro-N-[3-methyl-1-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxopentan-2-yl]benzamide?
The InChIKey is AHPXQEJVGCIZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O2/c1-5-17(2)23(28-24(31)19-6-8-20(26)9-7-19)25(32)27-21-10-11-22(18(3)16-21)30-14-12-29(4)13-15-30/h6-11,16-17,23H,5,12-15H2,1-4H3,(H,27,32)(H,28,31).
What are the key properties of 4-chloro-N-[3-methyl-1-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxopentan-2-yl]benzamide?
4-chloro-N-[3-methyl-1-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxopentan-2-yl]benzamide has a molecular weight of 457.02 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-methyl-1-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 134016338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).