(3S)-N-(3-ethoxypropyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide

C21H28N4O2 — CID 95085829

IUPAC(3S)-N-(3-ethoxypropyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
SMILESCCOCCCNC(=O)[C@H]1CCCN(c2ncc(-c3ccccc3)cn2)C1
InChIInChI=1S/C21H28N4O2/c1-2-27-13-7-11-22-20(26)18-10-6-12-25(16-18)21-23-14-19(15-24-21)17-8-4-3-5-9-17/h3-5,8-9,14-15,18H,2,6-7,10-13,16H2,1H3,(H,22,26)/t18-/m0/s1
InChIKeyRTGUEUYLTVDNON-SFHVURJKSA-N
MW368.48 g/mol
LogP2.90
Rot. Bonds8

About (3S)-N-(3-ethoxypropyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide

(3S)-N-(3-ethoxypropyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide (PubChem CID 95085829) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is (3S)-N-(3-ethoxypropyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-ethoxypropyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
PubChem CID95085829
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name(3S)-N-(3-ethoxypropyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
SMILESCCOCCCNC(=O)[C@H]1CCCN(c2ncc(-c3ccccc3)cn2)C1
InChIInChI=1S/C21H28N4O2/c1-2-27-13-7-11-22-20(26)18-10-6-12-25(16-18)21-23-14-19(15-24-21)17-8-4-3-5-9-17/h3-5,8-9,14-15,18H,2,6-7,10-13,16H2,1H3,(H,22,26)/t18-/m0/s1
InChIKeyRTGUEUYLTVDNON-SFHVURJKSA-N
XLogP2.90
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-(3-ethoxypropyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 93070704
(3S)-N-hexyl-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085825
(3R)-N-hexyl-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085824
N-(3-ethoxypropyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 3309931
(3R)-N-(3-methoxypropyl)-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085563
(3R)-1-(5-phenylpyrimidin-2-yl)-N-[2-(4-propylpiperazin-1-yl)ethyl]piperidine-3-carboxamide
CID 95085920
(3R)-N-(2-methylpropyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085826
N-butyl-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 53107070
(3R)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-hexylpiperidine-3-carboxamide
CID 93070695
(3R)-N-(2-ethoxyphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085848
(3R)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide
CID 95085490
1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide
CID 53106974

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-ethoxypropyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(3-ethoxypropyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide (CID 95085829) is (3S)-N-(3-ethoxypropyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-ethoxypropyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3-ethoxypropyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide is CCOCCCNC(=O)[C@H]1CCCN(c2ncc(-c3ccccc3)cn2)C1.
What is the InChIKey of (3S)-N-(3-ethoxypropyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide?
The InChIKey is RTGUEUYLTVDNON-SFHVURJKSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-2-27-13-7-11-22-20(26)18-10-6-12-25(16-18)21-23-14-19(15-24-21)17-8-4-3-5-9-17/h3-5,8-9,14-15,18H,2,6-7,10-13,16H2,1H3,(H,22,26)/t18-/m0/s1.
What are the key properties of (3S)-N-(3-ethoxypropyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide?
(3S)-N-(3-ethoxypropyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide has a molecular weight of 368.48 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-ethoxypropyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 95085829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).