3-[(2-chlorophenyl)methyl]-1-(3,3-diphenylpropyl)-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea

C31H37ClN4O — CID 10208034

IUPAC3-[(2-chlorophenyl)methyl]-1-(3,3-diphenylpropyl)-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea
SMILESC=C(CN1CCNCC1)CN(CCC(c1ccccc1)c1ccccc1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C31H37ClN4O/c1-25(23-35-20-17-33-18-21-35)24-36(31(37)34-22-28-14-8-9-15-30(28)32)19-16-29(26-10-4-2-5-11-26)27-12-6-3-7-13-27/h2-15,29,33H,1,16-24H2,(H,34,37)
InChIKeyXSMYEIIVIXCTTF-UHFFFAOYSA-N
MW517.12 g/mol
LogP5.54
Rot. Bonds11

About 3-[(2-chlorophenyl)methyl]-1-(3,3-diphenylpropyl)-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea

3-[(2-chlorophenyl)methyl]-1-(3,3-diphenylpropyl)-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea (PubChem CID 10208034) has the molecular formula C31H37ClN4O and a molecular weight of 517.12 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-1-(3,3-diphenylpropyl)-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-1-(3,3-diphenylpropyl)-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea
PubChem CID10208034
Molecular FormulaC31H37ClN4O
Molecular Weight517.12 g/mol
Exact Mass516.27
IUPAC Name3-[(2-chlorophenyl)methyl]-1-(3,3-diphenylpropyl)-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea
SMILESC=C(CN1CCNCC1)CN(CCC(c1ccccc1)c1ccccc1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C31H37ClN4O/c1-25(23-35-20-17-33-18-21-35)24-36(31(37)34-22-28-14-8-9-15-30(28)32)19-16-29(26-10-4-2-5-11-26)27-12-6-3-7-13-27/h2-15,29,33H,1,16-24H2,(H,34,37)
InChIKeyXSMYEIIVIXCTTF-UHFFFAOYSA-N
XLogP5.54
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.12
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-diphenylethyl)-3-(3-methoxyphenyl)-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea
CID 10277770
3-(2-chlorophenyl)-1-[2-(2-cyanophenoxy)ethyl]-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea
CID 10182625
3-[(2-chlorophenyl)methyl]-1,1-bis(prop-2-enyl)urea
CID 108897654
3-(2-phenylethyl)-1-[(3-phenylphenyl)methyl]-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea
CID 69028802
N-[(2-chlorophenyl)methyl]-2-(1,4-diazepan-1-yl)-2-oxoacetamide
CID 43327502
3-[(2-chlorophenyl)methyl]-1,1-diphenylurea
CID 134110940
1-(2-chlorophenyl)-3-(1,4-diazepan-1-yl)propan-2-one
CID 116565588
2-[(2-chlorophenyl)methylcarbamoyl-(cyclopropylmethyl)amino]acetic acid
CID 43655962
3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-1-(3,3-diphenylpropyl)urea
CID 4541691
3-[(2-chlorophenyl)methyl]-1-ethyl-1-phenylurea
CID 108897659
N-[(2-chlorophenyl)methyl]-2-piperazin-1-ylethanamine
CID 18778415
2-benzhydrylsulfanyl-N-[(2-chlorophenyl)methyl]acetamide
CID 47003835

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-1-(3,3-diphenylpropyl)-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-1-(3,3-diphenylpropyl)-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea (CID 10208034) is 3-[(2-chlorophenyl)methyl]-1-(3,3-diphenylpropyl)-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-1-(3,3-diphenylpropyl)-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-1-(3,3-diphenylpropyl)-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea is C=C(CN1CCNCC1)CN(CCC(c1ccccc1)c1ccccc1)C(=O)NCc1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-1-(3,3-diphenylpropyl)-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea?
The InChIKey is XSMYEIIVIXCTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN4O/c1-25(23-35-20-17-33-18-21-35)24-36(31(37)34-22-28-14-8-9-15-30(28)32)19-16-29(26-10-4-2-5-11-26)27-12-6-3-7-13-27/h2-15,29,33H,1,16-24H2,(H,34,37).
What are the key properties of 3-[(2-chlorophenyl)methyl]-1-(3,3-diphenylpropyl)-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea?
3-[(2-chlorophenyl)methyl]-1-(3,3-diphenylpropyl)-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea has a molecular weight of 517.12 g/mol, XLogP of 5.54, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-1-(3,3-diphenylpropyl)-1-[2-(piperazin-1-ylmethyl)prop-2-enyl]urea is sourced from PubChem (CID 10208034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).