N-(4-butoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide

C22H30N4O2 — CID 3224267

IUPACN-(4-butoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide
SMILESCCCCOc1ccc(NC(=O)C2CCCN(c3nc(C)cc(C)n3)C2)cc1
InChIInChI=1S/C22H30N4O2/c1-4-5-13-28-20-10-8-19(9-11-20)25-21(27)18-7-6-12-26(15-18)22-23-16(2)14-17(3)24-22/h8-11,14,18H,4-7,12-13,15H2,1-3H3,(H,25,27)
InChIKeyAZFKDXGSEDDKRB-UHFFFAOYSA-N
MW382.51 g/mol
LogP4.13
Rot. Bonds7

About N-(4-butoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide

N-(4-butoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide (PubChem CID 3224267) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is N-(4-butoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-butoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide
PubChem CID3224267
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC NameN-(4-butoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide
SMILESCCCCOc1ccc(NC(=O)C2CCCN(c3nc(C)cc(C)n3)C2)cc1
InChIInChI=1S/C22H30N4O2/c1-4-5-13-28-20-10-8-19(9-11-20)25-21(27)18-7-6-12-26(15-18)22-23-16(2)14-17(3)24-22/h8-11,14,18H,4-7,12-13,15H2,1-3H3,(H,25,27)
InChIKeyAZFKDXGSEDDKRB-UHFFFAOYSA-N
XLogP4.13
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.13
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

1-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 3224330
(3R)-N-(4-acetamidophenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide
CID 7436254
tert-butyl 3-[(4-butoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 84554251
(3S)-N-(4-tert-butylphenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 1443906
(3R)-N-(4-tert-butylphenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 1443903
1-(4,6-dimethylpyrimidin-2-yl)-N-(3-fluorophenyl)piperidine-3-carboxamide
CID 3224220
(3R)-1-(4,6-dimethylpyrimidin-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-3-carboxamide
CID 96557834
N-(4-methylphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 3223383
N-(4-acetamidophenyl)-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 3223397
ethyl 2-[[1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carbonyl]amino]acetate
CID 6487050
(3R)-1-(4,6-dimethylpyrimidin-2-yl)-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 96557903
(3S)-N-(4-tert-butylphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 1452724

Frequently Asked Questions

What is the IUPAC name of N-(4-butoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide?
The IUPAC name of N-(4-butoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide (CID 3224267) is N-(4-butoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-(4-butoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for N-(4-butoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide is CCCCOc1ccc(NC(=O)C2CCCN(c3nc(C)cc(C)n3)C2)cc1.
What is the InChIKey of N-(4-butoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide?
The InChIKey is AZFKDXGSEDDKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-4-5-13-28-20-10-8-19(9-11-20)25-21(27)18-7-6-12-26(15-18)22-23-16(2)14-17(3)24-22/h8-11,14,18H,4-7,12-13,15H2,1-3H3,(H,25,27).
What are the key properties of N-(4-butoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide?
N-(4-butoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide has a molecular weight of 382.51 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 3224267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).