1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(4-chlorophenyl)-1-(furan-2-ylmethyl)urea

C32H33ClN4O3 — CID 42699883

IUPAC1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(4-chlorophenyl)-1-(furan-2-ylmethyl)urea
SMILESO=C(CCN(Cc1ccco1)C(=O)Nc1ccc(Cl)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H33ClN4O3/c33-27-13-15-28(16-14-27)34-32(39)37(24-29-12-7-23-40-29)18-17-30(38)35-19-21-36(22-20-35)31(25-8-3-1-4-9-25)26-10-5-2-6-11-26/h1-16,23,31H,17-22,24H2,(H,34,39)
InChIKeyYPZGLSALUYQEFL-UHFFFAOYSA-N
MW557.09 g/mol
LogP6.29
Rot. Bonds9

About 1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(4-chlorophenyl)-1-(furan-2-ylmethyl)urea

1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(4-chlorophenyl)-1-(furan-2-ylmethyl)urea (PubChem CID 42699883) has the molecular formula C32H33ClN4O3 and a molecular weight of 557.09 g/mol. Its IUPAC name is 1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(4-chlorophenyl)-1-(furan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(4-chlorophenyl)-1-(furan-2-ylmethyl)urea
PubChem CID42699883
Molecular FormulaC32H33ClN4O3
Molecular Weight557.09 g/mol
Exact Mass556.22
IUPAC Name1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(4-chlorophenyl)-1-(furan-2-ylmethyl)urea
SMILESO=C(CCN(Cc1ccco1)C(=O)Nc1ccc(Cl)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H33ClN4O3/c33-27-13-15-28(16-14-27)34-32(39)37(24-29-12-7-23-40-29)18-17-30(38)35-19-21-36(22-20-35)31(25-8-3-1-4-9-25)26-10-5-2-6-11-26/h1-16,23,31H,17-22,24H2,(H,34,39)
InChIKeyYPZGLSALUYQEFL-UHFFFAOYSA-N
XLogP6.29
TPSA69.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.09
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-2-chloro-N-(furan-2-ylmethyl)benzamide
CID 42699590
N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-(furan-2-ylmethyl)-2,5-dimethylfuran-3-carboxamide
CID 1030449
3-(4-bromophenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]urea
CID 42702157
1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloroanilino)ethanone
CID 23649221
3-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile
CID 78820956
1-[[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(4-chlorophenyl)-1-(2-methoxyethyl)urea
CID 42769533
1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(4-bromophenyl)-1-(1-phenylethyl)urea
CID 42699151
1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-3-naphthalen-1-ylurea
CID 42702156
4-[(S)-(4-chlorophenyl)-phenylmethyl]-N-phenylpiperazine-1-carboxamide
CID 92767755
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120705343
N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-(furan-2-ylmethyl)acetamide
CID 113118002
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(N-phenylanilino)ethanone
CID 11634655

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(4-chlorophenyl)-1-(furan-2-ylmethyl)urea?
The IUPAC name of 1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(4-chlorophenyl)-1-(furan-2-ylmethyl)urea (CID 42699883) is 1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(4-chlorophenyl)-1-(furan-2-ylmethyl)urea.
What is the SMILES notation for 1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(4-chlorophenyl)-1-(furan-2-ylmethyl)urea?
The canonical SMILES for 1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(4-chlorophenyl)-1-(furan-2-ylmethyl)urea is O=C(CCN(Cc1ccco1)C(=O)Nc1ccc(Cl)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(4-chlorophenyl)-1-(furan-2-ylmethyl)urea?
The InChIKey is YPZGLSALUYQEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN4O3/c33-27-13-15-28(16-14-27)34-32(39)37(24-29-12-7-23-40-29)18-17-30(38)35-19-21-36(22-20-35)31(25-8-3-1-4-9-25)26-10-5-2-6-11-26/h1-16,23,31H,17-22,24H2,(H,34,39).
What are the key properties of 1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(4-chlorophenyl)-1-(furan-2-ylmethyl)urea?
1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(4-chlorophenyl)-1-(furan-2-ylmethyl)urea has a molecular weight of 557.09 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(4-chlorophenyl)-1-(furan-2-ylmethyl)urea is sourced from PubChem (CID 42699883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).