5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propan-2-ylpyridine-2-carboxamide

C21H26N4O3 — CID 109179498

IUPAC5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propan-2-ylpyridine-2-carboxamide
SMILESCC(C)NC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)cn1
InChIInChI=1S/C21H26N4O3/c1-15(2)23-21(26)18-5-4-17(12-22-18)25-9-7-24(8-10-25)13-16-3-6-19-20(11-16)28-14-27-19/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H,23,26)
InChIKeyKCZMQNKAJIQQFY-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.27
Rot. Bonds5

About 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propan-2-ylpyridine-2-carboxamide

5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propan-2-ylpyridine-2-carboxamide (PubChem CID 109179498) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propan-2-ylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propan-2-ylpyridine-2-carboxamide
PubChem CID109179498
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propan-2-ylpyridine-2-carboxamide
SMILESCC(C)NC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)cn1
InChIInChI=1S/C21H26N4O3/c1-15(2)23-21(26)18-5-4-17(12-22-18)25-9-7-24(8-10-25)13-16-3-6-19-20(11-16)28-14-27-19/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H,23,26)
InChIKeyKCZMQNKAJIQQFY-UHFFFAOYSA-N
XLogP2.27
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-propan-2-ylurea
CID 113014280
N-(1,3-benzodioxol-5-yl)-5-(4-methylpiperazin-1-yl)pyridine-2-carboxamide
CID 109186573
1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]-3-propan-2-ylurea
CID 113043634
N-methyl-5-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 169189557
5-[4-(4-fluorophenyl)piperazin-1-yl]-N-propan-2-ylpyridine-2-carboxamide
CID 109179488
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)piperazine
CID 791218
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109340439
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-(2-methylpropylamino)pyrazin-2-yl]methanone
CID 109272979
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(propan-2-ylamino)-2-pyridinyl]methanone
CID 109201545
4-(1,3-benzodioxol-5-ylmethyl)-N-(1-phenylethyl)piperazine-1-carboxamide
CID 108988779
N-methyl-5-[4-[(3-oxospiro[4H-1,4-benzoxazine-2,3'-oxetane]-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 169189761
3-amino-5-[[4-[6-(methylcarbamoyl)-3-pyridinyl]piperazin-1-yl]methyl]pyridine-2-carboxylic acid
CID 169102595

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propan-2-ylpyridine-2-carboxamide?
The IUPAC name of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propan-2-ylpyridine-2-carboxamide (CID 109179498) is 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propan-2-ylpyridine-2-carboxamide.
What is the SMILES notation for 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propan-2-ylpyridine-2-carboxamide?
The canonical SMILES for 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propan-2-ylpyridine-2-carboxamide is CC(C)NC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)cn1.
What is the InChIKey of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propan-2-ylpyridine-2-carboxamide?
The InChIKey is KCZMQNKAJIQQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-15(2)23-21(26)18-5-4-17(12-22-18)25-9-7-24(8-10-25)13-16-3-6-19-20(11-16)28-14-27-19/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H,23,26).
What are the key properties of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propan-2-ylpyridine-2-carboxamide?
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propan-2-ylpyridine-2-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propan-2-ylpyridine-2-carboxamide is sourced from PubChem (CID 109179498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).