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

C22H28N4O2 — CID 9450619

IUPAC1-[3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-phenylurea
SMILESCc1cccc(CN2CCN(C(=O)CCNC(=O)Nc3ccccc3)CC2)c1
InChIInChI=1S/C22H28N4O2/c1-18-6-5-7-19(16-18)17-25-12-14-26(15-13-25)21(27)10-11-23-22(28)24-20-8-3-2-4-9-20/h2-9,16H,10-15,17H2,1H3,(H2,23,24,28)
InChIKeyOUJJMFGSQWKBEO-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.85
Rot. Bonds6

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

1-[3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-phenylurea (PubChem CID 9450619) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-phenylurea
PubChem CID9450619
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name1-[3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-phenylurea
SMILESCc1cccc(CN2CCN(C(=O)CCNC(=O)Nc3ccccc3)CC2)c1
InChIInChI=1S/C22H28N4O2/c1-18-6-5-7-19(16-18)17-25-12-14-26(15-13-25)21(27)10-11-23-22(28)24-20-8-3-2-4-9-20/h2-9,16H,10-15,17H2,1H3,(H2,23,24,28)
InChIKeyOUJJMFGSQWKBEO-UHFFFAOYSA-N
XLogP2.85
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-phenylurea
CID 110287264
1-cyclohexyl-3-[4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea
CID 33127964
5-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-5-oxopentanamide
CID 86776999
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 23885384
ethyl N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]carbamate
CID 110287347
1-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-3-phenylurea
CID 17476451
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]propanamide
CID 110287317
N-(3-acetamidophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106879
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2,2-dimethylpropanamide
CID 37165106
3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 84927779
2-(4-benzoylpiperazin-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 24677865
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 9348757

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-phenylurea?
The IUPAC name of 1-[3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-phenylurea (CID 9450619) is 1-[3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-phenylurea.
What is the SMILES notation for 1-[3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-phenylurea?
The canonical SMILES for 1-[3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-phenylurea is Cc1cccc(CN2CCN(C(=O)CCNC(=O)Nc3ccccc3)CC2)c1.
What is the InChIKey of 1-[3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-phenylurea?
The InChIKey is OUJJMFGSQWKBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-18-6-5-7-19(16-18)17-25-12-14-26(15-13-25)21(27)10-11-23-22(28)24-20-8-3-2-4-9-20/h2-9,16H,10-15,17H2,1H3,(H2,23,24,28).
What are the key properties of 1-[3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-phenylurea?
1-[3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-phenylurea has a molecular weight of 380.49 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-phenylurea is sourced from PubChem (CID 9450619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).