N-[1-[4-(propanoylamino)phenyl]ethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide

C21H27N5O2 — CID 55655942

IUPACN-[1-[4-(propanoylamino)phenyl]ethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
SMILESCCC(=O)Nc1ccc(C(C)NC(=O)C2CCCN(c3ncccn3)C2)cc1
InChIInChI=1S/C21H27N5O2/c1-3-19(27)25-18-9-7-16(8-10-18)15(2)24-20(28)17-6-4-13-26(14-17)21-22-11-5-12-23-21/h5,7-12,15,17H,3-4,6,13-14H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyOTBOCMXLMIDVPA-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.92
Rot. Bonds6

About N-[1-[4-(propanoylamino)phenyl]ethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide

N-[1-[4-(propanoylamino)phenyl]ethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide (PubChem CID 55655942) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[1-[4-(propanoylamino)phenyl]ethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(propanoylamino)phenyl]ethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
PubChem CID55655942
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC NameN-[1-[4-(propanoylamino)phenyl]ethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
SMILESCCC(=O)Nc1ccc(C(C)NC(=O)C2CCCN(c3ncccn3)C2)cc1
InChIInChI=1S/C21H27N5O2/c1-3-19(27)25-18-9-7-16(8-10-18)15(2)24-20(28)17-6-4-13-26(14-17)21-22-11-5-12-23-21/h5,7-12,15,17H,3-4,6,13-14H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyOTBOCMXLMIDVPA-UHFFFAOYSA-N
XLogP2.92
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[4-[(2R)-butan-2-yl]phenyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 7206249
(3R)-N-[(2S)-butan-2-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 7435435
N-[2-methyl-1-(4-propylphenyl)propyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 42953350
(3R)-N-phenyl-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 51443831
(3S)-1-(4-methylpyrimidin-2-yl)-N-(4-propan-2-ylphenyl)piperidine-3-carboxamide
CID 1452732
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 55575997
N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide
CID 46599128
(3S)-N-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 52508766
N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]cyclohexanecarboxamide
CID 42951882
(3R)-N-(6-methoxy-3-pyridinyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 34970341
N-(3-bromo-4-methylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 134053965
N-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-pyrazin-2-ylpiperidine-3-carboxamide
CID 42950718

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(propanoylamino)phenyl]ethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The IUPAC name of N-[1-[4-(propanoylamino)phenyl]ethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide (CID 55655942) is N-[1-[4-(propanoylamino)phenyl]ethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide.
What is the SMILES notation for N-[1-[4-(propanoylamino)phenyl]ethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The canonical SMILES for N-[1-[4-(propanoylamino)phenyl]ethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide is CCC(=O)Nc1ccc(C(C)NC(=O)C2CCCN(c3ncccn3)C2)cc1.
What is the InChIKey of N-[1-[4-(propanoylamino)phenyl]ethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The InChIKey is OTBOCMXLMIDVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-3-19(27)25-18-9-7-16(8-10-18)15(2)24-20(28)17-6-4-13-26(14-17)21-22-11-5-12-23-21/h5,7-12,15,17H,3-4,6,13-14H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of N-[1-[4-(propanoylamino)phenyl]ethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide?
N-[1-[4-(propanoylamino)phenyl]ethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(propanoylamino)phenyl]ethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide is sourced from PubChem (CID 55655942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).