1-[6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-pyridinyl]-3-ethylurea

C20H23N5O4 — CID 42850139

IUPAC1-[6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-pyridinyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)nc1
InChIInChI=1S/C20H23N5O4/c1-2-21-20(27)23-15-4-6-18(22-12-15)24-7-9-25(10-8-24)19(26)14-3-5-16-17(11-14)29-13-28-16/h3-6,11-12H,2,7-10,13H2,1H3,(H2,21,23,27)
InChIKeyMAWSNTPEOCBTQJ-UHFFFAOYSA-N
MW397.44 g/mol
LogP1.91
Rot. Bonds4

About 1-[6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-pyridinyl]-3-ethylurea

1-[6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-pyridinyl]-3-ethylurea (PubChem CID 42850139) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is 1-[6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-pyridinyl]-3-ethylurea.

Molecular Properties

Compound Name1-[6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-pyridinyl]-3-ethylurea
PubChem CID42850139
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name1-[6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-pyridinyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)nc1
InChIInChI=1S/C20H23N5O4/c1-2-21-20(27)23-15-4-6-18(22-12-15)24-7-9-25(10-8-24)19(26)14-3-5-16-17(11-14)29-13-28-16/h3-6,11-12H,2,7-10,13H2,1H3,(H2,21,23,27)
InChIKeyMAWSNTPEOCBTQJ-UHFFFAOYSA-N
XLogP1.91
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-ethylurea
CID 46161079
N-[6-(4-benzoylpiperazin-1-yl)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 42850096
1,3-benzodioxol-5-yl-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70704069
1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-propan-2-ylurea
CID 113014280
1,3-benzodioxol-5-yl-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]methanone
CID 126851136
1,3-benzodioxol-5-yl-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 133309338
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 36869549
1,3-benzodioxol-5-yl-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone
CID 70702720
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
N-[6-[4-(2-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 42857915
1,3-benzodioxol-5-yl-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone
CID 113077448
1-ethyl-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea
CID 1056881

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-pyridinyl]-3-ethylurea?
The IUPAC name of 1-[6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-pyridinyl]-3-ethylurea (CID 42850139) is 1-[6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-pyridinyl]-3-ethylurea.
What is the SMILES notation for 1-[6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-pyridinyl]-3-ethylurea?
The canonical SMILES for 1-[6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-pyridinyl]-3-ethylurea is CCNC(=O)Nc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)nc1.
What is the InChIKey of 1-[6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-pyridinyl]-3-ethylurea?
The InChIKey is MAWSNTPEOCBTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-2-21-20(27)23-15-4-6-18(22-12-15)24-7-9-25(10-8-24)19(26)14-3-5-16-17(11-14)29-13-28-16/h3-6,11-12H,2,7-10,13H2,1H3,(H2,21,23,27).
What are the key properties of 1-[6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-pyridinyl]-3-ethylurea?
1-[6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-pyridinyl]-3-ethylurea has a molecular weight of 397.44 g/mol, XLogP of 1.91, 4 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-benzodioxole-5-carbonyl)piperazin-1-yl]-3-pyridinyl]-3-ethylurea is sourced from PubChem (CID 42850139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).