1-benzyl-3-[3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea

C24H31ClN4O2 — CID 56505549

IUPAC1-benzyl-3-[3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea
SMILESCC(c1ccccc1Cl)N1CCN(C(=O)CCNC(=O)N(C)Cc2ccccc2)CC1
InChIInChI=1S/C24H31ClN4O2/c1-19(21-10-6-7-11-22(21)25)28-14-16-29(17-15-28)23(30)12-13-26-24(31)27(2)18-20-8-4-3-5-9-20/h3-11,19H,12-18H2,1-2H3,(H,26,31)
InChIKeyIVGFSWVQIUJQAD-UHFFFAOYSA-N
MW442.99 g/mol
LogP3.78
Rot. Bonds7

About 1-benzyl-3-[3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea

1-benzyl-3-[3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea (PubChem CID 56505549) has the molecular formula C24H31ClN4O2 and a molecular weight of 442.99 g/mol. Its IUPAC name is 1-benzyl-3-[3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea.

Molecular Properties

Compound Name1-benzyl-3-[3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea
PubChem CID56505549
Molecular FormulaC24H31ClN4O2
Molecular Weight442.99 g/mol
Exact Mass442.21
IUPAC Name1-benzyl-3-[3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea
SMILESCC(c1ccccc1Cl)N1CCN(C(=O)CCNC(=O)N(C)Cc2ccccc2)CC1
InChIInChI=1S/C24H31ClN4O2/c1-19(21-10-6-7-11-22(21)25)28-14-16-29(17-15-28)23(30)12-13-26-24(31)27(2)18-20-8-4-3-5-9-20/h3-11,19H,12-18H2,1-2H3,(H,26,31)
InChIKeyIVGFSWVQIUJQAD-UHFFFAOYSA-N
XLogP3.78
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.99
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea
CID 119518811
3-[[benzyl(methyl)carbamoyl]amino]-N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]propanamide
CID 56515754
1-benzyl-1-methyl-3-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]urea;hydrochloride
CID 119561837
1-benzyl-3-[3-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea
CID 56515712
1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118385
1-benzyl-3-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-1-methylurea
CID 56516014
1-benzyl-3-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea
CID 56516825
3-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea
CID 119411270
1-benzyl-3-[3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-1-methylurea
CID 56516624
1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257410
4-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-N-(2-cyanoethyl)-4-oxo-N-phenylbutanamide
CID 56505420
1-benzyl-1-methyl-3-[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]urea
CID 56515328

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea?
The IUPAC name of 1-benzyl-3-[3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea (CID 56505549) is 1-benzyl-3-[3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea.
What is the SMILES notation for 1-benzyl-3-[3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea?
The canonical SMILES for 1-benzyl-3-[3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea is CC(c1ccccc1Cl)N1CCN(C(=O)CCNC(=O)N(C)Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-3-[3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea?
The InChIKey is IVGFSWVQIUJQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O2/c1-19(21-10-6-7-11-22(21)25)28-14-16-29(17-15-28)23(30)12-13-26-24(31)27(2)18-20-8-4-3-5-9-20/h3-11,19H,12-18H2,1-2H3,(H,26,31).
What are the key properties of 1-benzyl-3-[3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea?
1-benzyl-3-[3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea has a molecular weight of 442.99 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea is sourced from PubChem (CID 56505549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).