N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide

C19H22N4O3 — CID 649649

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
SMILESCc1ccnc(N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C19H22N4O3/c1-13-4-7-20-19(22-13)23-8-5-15(6-9-23)18(24)21-11-14-2-3-16-17(10-14)26-12-25-16/h2-4,7,10,15H,5-6,8-9,11-12H2,1H3,(H,21,24)
InChIKeyREJJEVDRSBRWGS-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.05
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide (PubChem CID 649649) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
PubChem CID649649
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
SMILESCc1ccnc(N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C19H22N4O3/c1-13-4-7-20-19(22-13)23-8-5-15(6-9-23)18(24)21-11-14-2-3-16-17(10-14)26-12-25-16/h2-4,7,10,15H,5-6,8-9,11-12H2,1H3,(H,21,24)
InChIKeyREJJEVDRSBRWGS-UHFFFAOYSA-N
XLogP2.05
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Piribedil
CID 4850
Piribedil Hydrochloride
CID 3038520
N-(2-(1,3-Benzodioxol-5-YL)ethyl)-1-(2-(1H-imidazol-1-YL)-6-methylpyrimidin-4-YL)-D-prolinamide
CID 16115747
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)-2,4-pyrimidinediamine
CID 11210285
2-(1,3-benzodioxol-5-yl)-N-(3-pyridinylmethyl)-4-pyrimidinamine
CID 3234998
3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester
CID 10390369
methyl (3S)-3-{2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl}-4-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 16116169
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-2-piperazineacetamide
CID 16114993
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-(6-fluoropyridin-2-yl)-2-piperazineacetamide
CID 16115113
Ethyl 2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]acetate
CID 16115114
2-((R)-1-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)pyrrolidin-2-yl)-N-(benzo[d][1,3]dioxol-5-ylmethyl)acetamide
CID 16115745
4-(acetyl)-N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-2-piperazineacetamide
CID 16115898

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide (CID 649649) is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide is Cc1ccnc(N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide?
The InChIKey is REJJEVDRSBRWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-13-4-7-20-19(22-13)23-8-5-15(6-9-23)18(24)21-11-14-2-3-16-17(10-14)26-12-25-16/h2-4,7,10,15H,5-6,8-9,11-12H2,1H3,(H,21,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 649649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).