3-chloro-N-[4-[4-[3-(2-oxopyrrolidin-1-yl)propylamino]piperidin-1-yl]phenyl]benzamide

C25H31ClN4O2 — CID 42437735

IUPAC3-chloro-N-[4-[4-[3-(2-oxopyrrolidin-1-yl)propylamino]piperidin-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCC(NCCCN3CCCC3=O)CC2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C25H31ClN4O2/c26-20-5-1-4-19(18-20)25(32)28-22-7-9-23(10-8-22)29-16-11-21(12-17-29)27-13-3-15-30-14-2-6-24(30)31/h1,4-5,7-10,18,21,27H,2-3,6,11-17H2,(H,28,32)
InChIKeyXNZLMLHMQMSNKE-UHFFFAOYSA-N
MW455.00 g/mol
LogP4.16
Rot. Bonds8

About 3-chloro-N-[4-[4-[3-(2-oxopyrrolidin-1-yl)propylamino]piperidin-1-yl]phenyl]benzamide

3-chloro-N-[4-[4-[3-(2-oxopyrrolidin-1-yl)propylamino]piperidin-1-yl]phenyl]benzamide (PubChem CID 42437735) has the molecular formula C25H31ClN4O2 and a molecular weight of 455.00 g/mol. Its IUPAC name is 3-chloro-N-[4-[4-[3-(2-oxopyrrolidin-1-yl)propylamino]piperidin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-[4-[3-(2-oxopyrrolidin-1-yl)propylamino]piperidin-1-yl]phenyl]benzamide
PubChem CID42437735
Molecular FormulaC25H31ClN4O2
Molecular Weight455.00 g/mol
Exact Mass454.21
IUPAC Name3-chloro-N-[4-[4-[3-(2-oxopyrrolidin-1-yl)propylamino]piperidin-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCC(NCCCN3CCCC3=O)CC2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C25H31ClN4O2/c26-20-5-1-4-19(18-20)25(32)28-22-7-9-23(10-8-22)29-16-11-21(12-17-29)27-13-3-15-30-14-2-6-24(30)31/h1,4-5,7-10,18,21,27H,2-3,6,11-17H2,(H,28,32)
InChIKeyXNZLMLHMQMSNKE-UHFFFAOYSA-N
XLogP4.16
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.00
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 58866597
3-chloro-N-[4-(2-oxopiperidin-1-yl)phenyl]benzamide
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CID 42210836
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CID 42767064
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3-chloro-N-[2-oxo-2-[2-(2-oxoazepan-1-yl)ethylamino]ethyl]benzamide
CID 55694248
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 109463642
1-(3-chlorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-5-propan-2-ylpyrazole-4-carboxamide
CID 30892237
3-chloro-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 17172890
3-N-[4-(4-methylpiperidin-1-yl)phenyl]-1-N-propylbenzene-1,3-dicarboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[4-[3-(2-oxopyrrolidin-1-yl)propylamino]piperidin-1-yl]phenyl]benzamide?
The IUPAC name of 3-chloro-N-[4-[4-[3-(2-oxopyrrolidin-1-yl)propylamino]piperidin-1-yl]phenyl]benzamide (CID 42437735) is 3-chloro-N-[4-[4-[3-(2-oxopyrrolidin-1-yl)propylamino]piperidin-1-yl]phenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[4-[4-[3-(2-oxopyrrolidin-1-yl)propylamino]piperidin-1-yl]phenyl]benzamide?
The canonical SMILES for 3-chloro-N-[4-[4-[3-(2-oxopyrrolidin-1-yl)propylamino]piperidin-1-yl]phenyl]benzamide is O=C(Nc1ccc(N2CCC(NCCCN3CCCC3=O)CC2)cc1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[4-[4-[3-(2-oxopyrrolidin-1-yl)propylamino]piperidin-1-yl]phenyl]benzamide?
The InChIKey is XNZLMLHMQMSNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O2/c26-20-5-1-4-19(18-20)25(32)28-22-7-9-23(10-8-22)29-16-11-21(12-17-29)27-13-3-15-30-14-2-6-24(30)31/h1,4-5,7-10,18,21,27H,2-3,6,11-17H2,(H,28,32).
What are the key properties of 3-chloro-N-[4-[4-[3-(2-oxopyrrolidin-1-yl)propylamino]piperidin-1-yl]phenyl]benzamide?
3-chloro-N-[4-[4-[3-(2-oxopyrrolidin-1-yl)propylamino]piperidin-1-yl]phenyl]benzamide has a molecular weight of 455.00 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[4-[3-(2-oxopyrrolidin-1-yl)propylamino]piperidin-1-yl]phenyl]benzamide is sourced from PubChem (CID 42437735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).