1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethyl]-3-phenylurea

C21H28N4O — CID 158434164

IUPAC1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethyl]-3-phenylurea
SMILESCc1ccccc1CN1CCN(CCNC(=O)Nc2ccccc2)CC1
InChIInChI=1S/C21H28N4O/c1-18-7-5-6-8-19(18)17-25-15-13-24(14-16-25)12-11-22-21(26)23-20-9-3-2-4-10-20/h2-10H,11-17H2,1H3,(H2,22,23,26)
InChIKeyNLKKLONRLHVBHY-UHFFFAOYSA-N
MW352.48 g/mol
LogP2.93
Rot. Bonds6

About 1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethyl]-3-phenylurea

1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethyl]-3-phenylurea (PubChem CID 158434164) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethyl]-3-phenylurea
PubChem CID158434164
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethyl]-3-phenylurea
SMILESCc1ccccc1CN1CCN(CCNC(=O)Nc2ccccc2)CC1
InChIInChI=1S/C21H28N4O/c1-18-7-5-6-8-19(18)17-25-15-13-24(14-16-25)12-11-22-21(26)23-20-9-3-2-4-10-20/h2-10H,11-17H2,1H3,(H2,22,23,26)
InChIKeyNLKKLONRLHVBHY-UHFFFAOYSA-N
XLogP2.93
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-methylphenyl)methyl]-3-(2-piperazin-1-ylethyl)urea
CID 108897157
4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]butanoic acid
CID 98020260
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3-fluorophenyl)urea
CID 55696768
1-(4-anilinophenyl)-3-[2-(2-methylphenyl)ethyl]urea
CID 108899723
4-[(2-methylphenyl)methyl]-N-propylpiperazine-1-carboxamide
CID 47120804
2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 9257577
2-(methylamino)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 120703329
2-[2-(2-pyrrolidin-1-ylethylcarbamoylamino)phenyl]acetic acid
CID 62636200
3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 8596314
N-(4-fluorophenyl)-2-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]acetamide
CID 9257290
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 780102
4-methyl-3-(phenylcarbamoylamino)-N-(2-piperazin-1-ylethyl)benzamide
CID 119448778

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethyl]-3-phenylurea?
The IUPAC name of 1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethyl]-3-phenylurea (CID 158434164) is 1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethyl]-3-phenylurea.
What is the SMILES notation for 1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethyl]-3-phenylurea?
The canonical SMILES for 1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethyl]-3-phenylurea is Cc1ccccc1CN1CCN(CCNC(=O)Nc2ccccc2)CC1.
What is the InChIKey of 1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethyl]-3-phenylurea?
The InChIKey is NLKKLONRLHVBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-18-7-5-6-8-19(18)17-25-15-13-24(14-16-25)12-11-22-21(26)23-20-9-3-2-4-10-20/h2-10H,11-17H2,1H3,(H2,22,23,26).
What are the key properties of 1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethyl]-3-phenylurea?
1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethyl]-3-phenylurea has a molecular weight of 352.48 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethyl]-3-phenylurea is sourced from PubChem (CID 158434164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).