1-(4-chlorobenzoyl)-N-(2-cyanoethyl)-N-(oxan-4-yl)piperidine-3-carboxamide

C21H26ClN3O3 — CID 56534830

IUPAC1-(4-chlorobenzoyl)-N-(2-cyanoethyl)-N-(oxan-4-yl)piperidine-3-carboxamide
SMILESN#CCCN(C(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1)C1CCOCC1
InChIInChI=1S/C21H26ClN3O3/c22-18-6-4-16(5-7-18)20(26)24-11-1-3-17(15-24)21(27)25(12-2-10-23)19-8-13-28-14-9-19/h4-7,17,19H,1-3,8-9,11-15H2
InChIKeyBVIHGRCRMATNOG-UHFFFAOYSA-N
MW403.91 g/mol
LogP3.11
Rot. Bonds5

About 1-(4-chlorobenzoyl)-N-(2-cyanoethyl)-N-(oxan-4-yl)piperidine-3-carboxamide

1-(4-chlorobenzoyl)-N-(2-cyanoethyl)-N-(oxan-4-yl)piperidine-3-carboxamide (PubChem CID 56534830) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is 1-(4-chlorobenzoyl)-N-(2-cyanoethyl)-N-(oxan-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorobenzoyl)-N-(2-cyanoethyl)-N-(oxan-4-yl)piperidine-3-carboxamide
PubChem CID56534830
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Name1-(4-chlorobenzoyl)-N-(2-cyanoethyl)-N-(oxan-4-yl)piperidine-3-carboxamide
SMILESN#CCCN(C(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1)C1CCOCC1
InChIInChI=1S/C21H26ClN3O3/c22-18-6-4-16(5-7-18)20(26)24-11-1-3-17(15-24)21(27)25(12-2-10-23)19-8-13-28-14-9-19/h4-7,17,19H,1-3,8-9,11-15H2
InChIKeyBVIHGRCRMATNOG-UHFFFAOYSA-N
XLogP3.11
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorobenzoyl)-N,N-bis(2-cyanoethyl)piperidine-3-carboxamide
CID 51185593
cyanomethyl (3R)-1-(4-chlorobenzoyl)piperidine-3-carboxylate
CID 51455141
1-(4-chlorobenzoyl)-N-cyclopropyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 46592114
1-(4-chlorobenzoyl)-N-cyclopropyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 55396606
(3R)-1-(4-chlorobenzoyl)-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 41154900
3-[[1-(4-chlorobenzoyl)piperidine-3-carbonyl]-propan-2-ylamino]propanoic acid
CID 119207299
N-(2-cyanoethyl)-1-(4-methoxyphenyl)sulfonyl-N-(oxan-4-yl)piperidine-3-carboxamide
CID 56572695
2-[[1-(4-chlorobenzoyl)piperidine-3-carbonyl]-propan-2-ylamino]acetic acid
CID 119198394
1-(4-chlorobenzoyl)-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 55436225
(3R)-1-(4-chlorobenzoyl)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylpiperidine-3-carboxamide
CID 40985102
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 55622566
(4-chlorophenyl)-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]methanone
CID 91916187

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobenzoyl)-N-(2-cyanoethyl)-N-(oxan-4-yl)piperidine-3-carboxamide?
The IUPAC name of 1-(4-chlorobenzoyl)-N-(2-cyanoethyl)-N-(oxan-4-yl)piperidine-3-carboxamide (CID 56534830) is 1-(4-chlorobenzoyl)-N-(2-cyanoethyl)-N-(oxan-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(4-chlorobenzoyl)-N-(2-cyanoethyl)-N-(oxan-4-yl)piperidine-3-carboxamide?
The canonical SMILES for 1-(4-chlorobenzoyl)-N-(2-cyanoethyl)-N-(oxan-4-yl)piperidine-3-carboxamide is N#CCCN(C(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1)C1CCOCC1.
What is the InChIKey of 1-(4-chlorobenzoyl)-N-(2-cyanoethyl)-N-(oxan-4-yl)piperidine-3-carboxamide?
The InChIKey is BVIHGRCRMATNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c22-18-6-4-16(5-7-18)20(26)24-11-1-3-17(15-24)21(27)25(12-2-10-23)19-8-13-28-14-9-19/h4-7,17,19H,1-3,8-9,11-15H2.
What are the key properties of 1-(4-chlorobenzoyl)-N-(2-cyanoethyl)-N-(oxan-4-yl)piperidine-3-carboxamide?
1-(4-chlorobenzoyl)-N-(2-cyanoethyl)-N-(oxan-4-yl)piperidine-3-carboxamide has a molecular weight of 403.91 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobenzoyl)-N-(2-cyanoethyl)-N-(oxan-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 56534830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).