N-[3-(4-chlorophenyl)pentan-3-yl]-1-prop-2-enoylpiperidine-4-carboxamide

C20H27ClN2O2 — CID 166405560

IUPACN-[3-(4-chlorophenyl)pentan-3-yl]-1-prop-2-enoylpiperidine-4-carboxamide
SMILESC=CC(=O)N1CCC(C(=O)NC(CC)(CC)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H27ClN2O2/c1-4-18(24)23-13-11-15(12-14-23)19(25)22-20(5-2,6-3)16-7-9-17(21)10-8-16/h4,7-10,15H,1,5-6,11-14H2,2-3H3,(H,22,25)
InChIKeyTXQSEGUGSVUOJM-UHFFFAOYSA-N
MW362.90 g/mol
LogP3.90
Rot. Bonds6

About N-[3-(4-chlorophenyl)pentan-3-yl]-1-prop-2-enoylpiperidine-4-carboxamide

N-[3-(4-chlorophenyl)pentan-3-yl]-1-prop-2-enoylpiperidine-4-carboxamide (PubChem CID 166405560) has the molecular formula C20H27ClN2O2 and a molecular weight of 362.90 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)pentan-3-yl]-1-prop-2-enoylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)pentan-3-yl]-1-prop-2-enoylpiperidine-4-carboxamide
PubChem CID166405560
Molecular FormulaC20H27ClN2O2
Molecular Weight362.90 g/mol
Exact Mass362.18
IUPAC NameN-[3-(4-chlorophenyl)pentan-3-yl]-1-prop-2-enoylpiperidine-4-carboxamide
SMILESC=CC(=O)N1CCC(C(=O)NC(CC)(CC)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H27ClN2O2/c1-4-18(24)23-13-11-15(12-14-23)19(25)22-20(5-2,6-3)16-7-9-17(21)10-8-16/h4,7-10,15H,1,5-6,11-14H2,2-3H3,(H,22,25)
InChIKeyTXQSEGUGSVUOJM-UHFFFAOYSA-N
XLogP3.90
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.90
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)pentan-3-yl]-1-prop-2-enoylpiperidine-4-carboxamide?
The IUPAC name of N-[3-(4-chlorophenyl)pentan-3-yl]-1-prop-2-enoylpiperidine-4-carboxamide (CID 166405560) is N-[3-(4-chlorophenyl)pentan-3-yl]-1-prop-2-enoylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)pentan-3-yl]-1-prop-2-enoylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-(4-chlorophenyl)pentan-3-yl]-1-prop-2-enoylpiperidine-4-carboxamide is C=CC(=O)N1CCC(C(=O)NC(CC)(CC)c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[3-(4-chlorophenyl)pentan-3-yl]-1-prop-2-enoylpiperidine-4-carboxamide?
The InChIKey is TXQSEGUGSVUOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O2/c1-4-18(24)23-13-11-15(12-14-23)19(25)22-20(5-2,6-3)16-7-9-17(21)10-8-16/h4,7-10,15H,1,5-6,11-14H2,2-3H3,(H,22,25).
What are the key properties of N-[3-(4-chlorophenyl)pentan-3-yl]-1-prop-2-enoylpiperidine-4-carboxamide?
N-[3-(4-chlorophenyl)pentan-3-yl]-1-prop-2-enoylpiperidine-4-carboxamide has a molecular weight of 362.90 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)pentan-3-yl]-1-prop-2-enoylpiperidine-4-carboxamide is sourced from PubChem (CID 166405560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).