1-benzyl-3-[3-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea

C25H34N4O3 — CID 56515712

IUPAC1-benzyl-3-[3-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea
SMILESCCOc1ccc(CN2CCN(C(=O)CCNC(=O)N(C)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H34N4O3/c1-3-32-23-11-9-22(10-12-23)20-28-15-17-29(18-16-28)24(30)13-14-26-25(31)27(2)19-21-7-5-4-6-8-21/h4-12H,3,13-20H2,1-2H3,(H,26,31)
InChIKeyNKZIHZQGFRZRDV-UHFFFAOYSA-N
MW438.57 g/mol
LogP2.96
Rot. Bonds9

About 1-benzyl-3-[3-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea

1-benzyl-3-[3-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea (PubChem CID 56515712) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is 1-benzyl-3-[3-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea.

Molecular Properties

Compound Name1-benzyl-3-[3-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea
PubChem CID56515712
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name1-benzyl-3-[3-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea
SMILESCCOc1ccc(CN2CCN(C(=O)CCNC(=O)N(C)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H34N4O3/c1-3-32-23-11-9-22(10-12-23)20-28-15-17-29(18-16-28)24(30)13-14-26-25(31)27(2)19-21-7-5-4-6-8-21/h4-12H,3,13-20H2,1-2H3,(H,26,31)
InChIKeyNKZIHZQGFRZRDV-UHFFFAOYSA-N
XLogP2.96
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-3-[3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-1-methylurea
CID 56516624
ethyl N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]carbamate
CID 110287347
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2-(4-methylphenoxy)acetamide
CID 110287343
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]propanamide
CID 110287317
1-benzyl-3-[3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea
CID 56505549
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone;oxalic acid
CID 163329557
1-benzyl-1-methyl-3-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]urea;hydrochloride
CID 119561837
1-benzyl-1-methyl-3-[3-oxo-3-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propyl]urea
CID 56505477
3-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea
CID 119518811
2-(4-ethoxyphenyl)-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 55461138
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-ethoxyphenyl)acetamide
CID 113173899
2-(4-benzylpiperazin-1-yl)-N-(4-ethoxyphenyl)-2-oxoacetamide
CID 44902030

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea?
The IUPAC name of 1-benzyl-3-[3-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea (CID 56515712) is 1-benzyl-3-[3-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea.
What is the SMILES notation for 1-benzyl-3-[3-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea?
The canonical SMILES for 1-benzyl-3-[3-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea is CCOc1ccc(CN2CCN(C(=O)CCNC(=O)N(C)Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-benzyl-3-[3-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea?
The InChIKey is NKZIHZQGFRZRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-3-32-23-11-9-22(10-12-23)20-28-15-17-29(18-16-28)24(30)13-14-26-25(31)27(2)19-21-7-5-4-6-8-21/h4-12H,3,13-20H2,1-2H3,(H,26,31).
What are the key properties of 1-benzyl-3-[3-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea?
1-benzyl-3-[3-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea has a molecular weight of 438.57 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea is sourced from PubChem (CID 56515712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).