1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(4-bromophenyl)-1-(1-phenylethyl)urea

C35H37BrN4O2 — CID 42699151

IUPAC1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(4-bromophenyl)-1-(1-phenylethyl)urea
SMILESCC(c1ccccc1)N(CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C35H37BrN4O2/c1-27(28-11-5-2-6-12-28)40(35(42)37-32-19-17-31(36)18-20-32)22-21-33(41)38-23-25-39(26-24-38)34(29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-20,27,34H,21-26H2,1H3,(H,37,42)
InChIKeyWYZNPCKNKVBSBJ-UHFFFAOYSA-N
MW625.61 g/mol
LogP7.37
Rot. Bonds9

About 1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(4-bromophenyl)-1-(1-phenylethyl)urea

1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(4-bromophenyl)-1-(1-phenylethyl)urea (PubChem CID 42699151) has the molecular formula C35H37BrN4O2 and a molecular weight of 625.61 g/mol. Its IUPAC name is 1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(4-bromophenyl)-1-(1-phenylethyl)urea.

Molecular Properties

Compound Name1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(4-bromophenyl)-1-(1-phenylethyl)urea
PubChem CID42699151
Molecular FormulaC35H37BrN4O2
Molecular Weight625.61 g/mol
Exact Mass624.21
IUPAC Name1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(4-bromophenyl)-1-(1-phenylethyl)urea
SMILESCC(c1ccccc1)N(CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C35H37BrN4O2/c1-27(28-11-5-2-6-12-28)40(35(42)37-32-19-17-31(36)18-20-32)22-21-33(41)38-23-25-39(26-24-38)34(29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-20,27,34H,21-26H2,1H3,(H,37,42)
InChIKeyWYZNPCKNKVBSBJ-UHFFFAOYSA-N
XLogP7.37
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.61
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(4-bromophenyl)-1-(1-phenylethyl)urea with MolForge

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Related Compounds

3-(1-adamantyl)-1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-1-[(1S)-1-phenylethyl]urea
CID 98442072
3-[(4-bromophenyl)carbamoyl-(1-phenylethyl)amino]-N-(2-morpholin-4-ylethyl)propanamide
CID 42703232
N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-(1-phenylethyl)nonanamide
CID 4310878
1-(4-benzhydrylpiperazin-1-yl)-4,4-diphenylbutan-1-one
CID 11842614
1-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylethanone
CID 92768650
1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(4-chlorophenyl)-1-(furan-2-ylmethyl)urea
CID 42699883
3-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]-1-(1-phenylethyl)urea
CID 42657009
4-benzhydryl-N-[4-[(4-benzhydrylpiperazine-1-carbonyl)amino]phenyl]piperazine-1-carboxamide
CID 43834011
N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-(1-phenylethyl)acetamide
CID 113118911
[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 92769177
N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-bromo-N-(2-phenylethyl)benzamide
CID 42699648
1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone
CID 86008397

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(4-bromophenyl)-1-(1-phenylethyl)urea?
The IUPAC name of 1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(4-bromophenyl)-1-(1-phenylethyl)urea (CID 42699151) is 1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(4-bromophenyl)-1-(1-phenylethyl)urea.
What is the SMILES notation for 1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(4-bromophenyl)-1-(1-phenylethyl)urea?
The canonical SMILES for 1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(4-bromophenyl)-1-(1-phenylethyl)urea is CC(c1ccccc1)N(CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(4-bromophenyl)-1-(1-phenylethyl)urea?
The InChIKey is WYZNPCKNKVBSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37BrN4O2/c1-27(28-11-5-2-6-12-28)40(35(42)37-32-19-17-31(36)18-20-32)22-21-33(41)38-23-25-39(26-24-38)34(29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-20,27,34H,21-26H2,1H3,(H,37,42).
What are the key properties of 1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(4-bromophenyl)-1-(1-phenylethyl)urea?
1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(4-bromophenyl)-1-(1-phenylethyl)urea has a molecular weight of 625.61 g/mol, XLogP of 7.37, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(4-bromophenyl)-1-(1-phenylethyl)urea is sourced from PubChem (CID 42699151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).