1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-phenylurea

C21H24N4O4 — CID 37165637

IUPAC1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-phenylurea
SMILESO=C(NCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccccc1
InChIInChI=1S/C21H24N4O4/c26-20(13-22-21(27)23-17-4-2-1-3-5-17)25-10-8-24(9-11-25)14-16-6-7-18-19(12-16)29-15-28-18/h1-7,12H,8-11,13-15H2,(H2,22,23,27)
InChIKeyWYQKEPHWKUOKMF-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.88
Rot. Bonds5

About 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-phenylurea

1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-phenylurea (PubChem CID 37165637) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-phenylurea
PubChem CID37165637
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-phenylurea
SMILESO=C(NCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccccc1
InChIInChI=1S/C21H24N4O4/c26-20(13-22-21(27)23-17-4-2-1-3-5-17)25-10-8-24(9-11-25)14-16-6-7-18-19(12-16)29-15-28-18/h1-7,12H,8-11,13-15H2,(H2,22,23,27)
InChIKeyWYQKEPHWKUOKMF-UHFFFAOYSA-N
XLogP1.88
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxo-N-phenylpropanamide
CID 108950404
4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carbothioamide
CID 2260888
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-phenylethylamino)ethanone
CID 78694659
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 4807041
N-(4-anilinophenyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioamide
CID 1295709
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenoxyethanone
CID 1112885
2-[[3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18894967
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone
CID 31489552
4-(1,3-benzodioxol-5-ylmethyl)-N-(2-sulfanylphenyl)piperazine-1-carboxamide
CID 108886536
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(butylamino)ethanone
CID 108993053
4-(1,3-benzodioxol-5-ylmethyl)-N-(1-phenylethyl)piperazine-1-carboxamide
CID 108988779
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)piperazine-1-carboxamide
CID 1079402

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-phenylurea?
The IUPAC name of 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-phenylurea (CID 37165637) is 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-phenylurea.
What is the SMILES notation for 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-phenylurea?
The canonical SMILES for 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-phenylurea is O=C(NCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccccc1.
What is the InChIKey of 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-phenylurea?
The InChIKey is WYQKEPHWKUOKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c26-20(13-22-21(27)23-17-4-2-1-3-5-17)25-10-8-24(9-11-25)14-16-6-7-18-19(12-16)29-15-28-18/h1-7,12H,8-11,13-15H2,(H2,22,23,27).
What are the key properties of 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-phenylurea?
1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-phenylurea has a molecular weight of 396.45 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-phenylurea is sourced from PubChem (CID 37165637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).