1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-propan-2-ylurea

C21H27N5O3 — CID 113014280

IUPAC1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIInChI=1S/C21H27N5O3/c1-15(2)23-21(27)24-17-4-6-20(22-12-17)26-9-7-25(8-10-26)13-16-3-5-18-19(11-16)29-14-28-18/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H2,23,24,27)
InChIKeyQCMKJRDBYRMHMG-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.66
Rot. Bonds5

About 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-propan-2-ylurea

1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-propan-2-ylurea (PubChem CID 113014280) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-propan-2-ylurea
PubChem CID113014280
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIInChI=1S/C21H27N5O3/c1-15(2)23-21(27)24-17-4-6-20(22-12-17)26-9-7-25(8-10-26)13-16-3-5-18-19(11-16)29-14-28-18/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H2,23,24,27)
InChIKeyQCMKJRDBYRMHMG-UHFFFAOYSA-N
XLogP2.66
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]-3-propan-2-ylurea
CID 113043634
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propan-2-ylpyridine-2-carboxamide
CID 109179498
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridin-3-amine
CID 9161682
N-[6-[4-(2-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 42857915
N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 42857625
1-propan-2-yl-3-[6-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]urea
CID 113014511
1-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-methylphenyl)urea
CID 42704799
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 35869346
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea
CID 55740425
6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-N-ethylpyridine-3-carboxamide
CID 56712088
1-(1-hydroxypropan-2-yl)-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea
CID 47221133
1-[6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-pyridinyl]-3-ethylurea
CID 42850139

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-propan-2-ylurea?
The IUPAC name of 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-propan-2-ylurea (CID 113014280) is 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1.
What is the InChIKey of 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-propan-2-ylurea?
The InChIKey is QCMKJRDBYRMHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-15(2)23-21(27)24-17-4-6-20(22-12-17)26-9-7-25(8-10-26)13-16-3-5-18-19(11-16)29-14-28-18/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-propan-2-ylurea?
1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-propan-2-ylurea has a molecular weight of 397.48 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-propan-2-ylurea is sourced from PubChem (CID 113014280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).