4-chloro-N-[4-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethylamino]-4-oxobutyl]benzamide

C23H33ClN4O3 — CID 86944721

IUPAC4-chloro-N-[4-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethylamino]-4-oxobutyl]benzamide
SMILESO=C(CCCNC(=O)c1ccc(Cl)cc1)NCCN1CCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C23H33ClN4O3/c24-20-9-7-18(8-10-20)22(30)26-11-3-6-21(29)25-12-13-27-14-16-28(17-15-27)23(31)19-4-1-2-5-19/h7-10,19H,1-6,11-17H2,(H,25,29)(H,26,30)
InChIKeyPZIYHQFRNXXSER-UHFFFAOYSA-N
MW449.00 g/mol
LogP2.30
Rot. Bonds9

About 4-chloro-N-[4-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethylamino]-4-oxobutyl]benzamide

4-chloro-N-[4-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethylamino]-4-oxobutyl]benzamide (PubChem CID 86944721) has the molecular formula C23H33ClN4O3 and a molecular weight of 449.00 g/mol. Its IUPAC name is 4-chloro-N-[4-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethylamino]-4-oxobutyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethylamino]-4-oxobutyl]benzamide
PubChem CID86944721
Molecular FormulaC23H33ClN4O3
Molecular Weight449.00 g/mol
Exact Mass448.22
IUPAC Name4-chloro-N-[4-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethylamino]-4-oxobutyl]benzamide
SMILESO=C(CCCNC(=O)c1ccc(Cl)cc1)NCCN1CCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C23H33ClN4O3/c24-20-9-7-18(8-10-20)22(30)26-11-3-6-21(29)25-12-13-27-14-16-28(17-15-27)23(31)19-4-1-2-5-19/h7-10,19H,1-6,11-17H2,(H,25,29)(H,26,30)
InChIKeyPZIYHQFRNXXSER-UHFFFAOYSA-N
XLogP2.30
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.00
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(cyclohexanecarbonyl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 29200105
4-chloro-N-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethylamino]-4-oxobutyl]benzamide
CID 34989376
N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 86944964
N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-4-(2-fluorophenoxy)butanamide
CID 86944684
N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-(2,3-dichlorophenyl)propanamide
CID 86944746
4-chloro-N-[3-[3-(4-ethylpiperazin-1-yl)propylamino]-3-oxopropyl]benzamide
CID 55662734
N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-9-oxofluorene-2-carboxamide
CID 86944761
2,4-dichloro-N-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethyl]benzamide
CID 42697337
N-[4-[[1-(cyclohexanecarbonyl)piperidin-4-yl]amino]-4-oxobutyl]benzamide
CID 46463757
4-chloro-N-[4-(cyclopropylmethylamino)-4-oxobutyl]benzamide
CID 46541860
N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-4-(2-methylphenoxy)butanamide
CID 86944948
[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-cyclohexylmethanone
CID 113074560

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethylamino]-4-oxobutyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethylamino]-4-oxobutyl]benzamide (CID 86944721) is 4-chloro-N-[4-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethylamino]-4-oxobutyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethylamino]-4-oxobutyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethylamino]-4-oxobutyl]benzamide is O=C(CCCNC(=O)c1ccc(Cl)cc1)NCCN1CCN(C(=O)C2CCCC2)CC1.
What is the InChIKey of 4-chloro-N-[4-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethylamino]-4-oxobutyl]benzamide?
The InChIKey is PZIYHQFRNXXSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN4O3/c24-20-9-7-18(8-10-20)22(30)26-11-3-6-21(29)25-12-13-27-14-16-28(17-15-27)23(31)19-4-1-2-5-19/h7-10,19H,1-6,11-17H2,(H,25,29)(H,26,30).
What are the key properties of 4-chloro-N-[4-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethylamino]-4-oxobutyl]benzamide?
4-chloro-N-[4-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethylamino]-4-oxobutyl]benzamide has a molecular weight of 449.00 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethylamino]-4-oxobutyl]benzamide is sourced from PubChem (CID 86944721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).