1-[(3-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]urea

C15H21ClN4O2 — CID 110615230

IUPAC1-[(3-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]urea
SMILESCN1CCN(C(=O)CNC(=O)NCc2cccc(Cl)c2)CC1
InChIInChI=1S/C15H21ClN4O2/c1-19-5-7-20(8-6-19)14(21)11-18-15(22)17-10-12-3-2-4-13(16)9-12/h2-4,9H,5-8,10-11H2,1H3,(H2,17,18,22)
InChIKeyNGGCTDIDKRBTBI-UHFFFAOYSA-N
MW324.81 g/mol
LogP0.91
Rot. Bonds4

About 1-[(3-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]urea

1-[(3-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]urea (PubChem CID 110615230) has the molecular formula C15H21ClN4O2 and a molecular weight of 324.81 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]urea.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]urea
PubChem CID110615230
Molecular FormulaC15H21ClN4O2
Molecular Weight324.81 g/mol
Exact Mass324.14
IUPAC Name1-[(3-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]urea
SMILESCN1CCN(C(=O)CNC(=O)NCc2cccc(Cl)c2)CC1
InChIInChI=1S/C15H21ClN4O2/c1-19-5-7-20(8-6-19)14(21)11-18-15(22)17-10-12-3-2-4-13(16)9-12/h2-4,9H,5-8,10-11H2,1H3,(H2,17,18,22)
InChIKeyNGGCTDIDKRBTBI-UHFFFAOYSA-N
XLogP0.91
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloroanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 28580633
N-[(3-chlorophenyl)methyl]-4-ethylpiperazine-1-carboxamide
CID 110301174
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 81372026
1-benzyl-3-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxoethyl]urea
CID 46555188
2-[(3-methylphenyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone
CID 60903513
2-[(3-chlorophenyl)methylsulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 112791423
1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 86993073
N-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-methylbutanamide
CID 55928827
3-[(3-chlorophenyl)methylcarbamoylamino]-2,2-dimethylpropanoic acid
CID 115428746
N-[(3-chlorophenyl)methyl]-4-phenylpiperazine-1-carboxamide
CID 110301195
1-[(3-chlorophenyl)methyl]-3-(2-hydroxy-3-methoxypropyl)urea
CID 111426617
2-[[(1R,2S)-2-[4-[(3-chlorophenyl)methoxy]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 45376078

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]urea?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]urea (CID 110615230) is 1-[(3-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]urea.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]urea?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]urea is CN1CCN(C(=O)CNC(=O)NCc2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]urea?
The InChIKey is NGGCTDIDKRBTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O2/c1-19-5-7-20(8-6-19)14(21)11-18-15(22)17-10-12-3-2-4-13(16)9-12/h2-4,9H,5-8,10-11H2,1H3,(H2,17,18,22).
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]urea?
1-[(3-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]urea has a molecular weight of 324.81 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]urea is sourced from PubChem (CID 110615230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).