1-cyclopropyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]phenyl]urea

C21H26N4O — CID 112984463

IUPAC1-cyclopropyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]phenyl]urea
SMILESCc1cccc(N2CCN(c3ccc(NC(=O)NC4CC4)cc3)CC2)c1
InChIInChI=1S/C21H26N4O/c1-16-3-2-4-20(15-16)25-13-11-24(12-14-25)19-9-7-18(8-10-19)23-21(26)22-17-5-6-17/h2-4,7-10,15,17H,5-6,11-14H2,1H3,(H2,22,23,26)
InChIKeyBNWNQUNXHSJQKD-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.61
Rot. Bonds4

About 1-cyclopropyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]phenyl]urea

1-cyclopropyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]phenyl]urea (PubChem CID 112984463) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]phenyl]urea
PubChem CID112984463
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name1-cyclopropyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]phenyl]urea
SMILESCc1cccc(N2CCN(c3ccc(NC(=O)NC4CC4)cc3)CC2)c1
InChIInChI=1S/C21H26N4O/c1-16-3-2-4-20(15-16)25-13-11-24(12-14-25)19-9-7-18(8-10-19)23-21(26)22-17-5-6-17/h2-4,7-10,15,17H,5-6,11-14H2,1H3,(H2,22,23,26)
InChIKeyBNWNQUNXHSJQKD-UHFFFAOYSA-N
XLogP3.61
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-3-(3-methylphenyl)urea
CID 841579
1-cyclopropyl-3-[4-(4-formylpiperazin-1-yl)phenyl]urea
CID 112981733
1-(4-hydroxycyclohexyl)-3-[3-(4-methylpiperidin-1-yl)phenyl]urea
CID 111443366
N-cyclopropyl-4-[4-(3-methylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 109144708
1-[3-(azepan-1-yl)phenyl]-3-(4-hydroxycyclohexyl)urea
CID 75533666
1-[4-(4-acetylpiperazin-1-yl)phenyl]-3-cyclohexylurea
CID 110369688
N-methyl-4-[4-(3-methylphenyl)piperazin-1-yl]aniline
CID 112722053
N-(4-hydroxycyclohexyl)-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
CID 72879612
1-(2,5-dimethylphenyl)-3-[1-(3-hydroxyphenyl)piperidin-4-yl]urea
CID 168974043
N-cyclopentyl-2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108506027
1-(4-hydroxycyclohexyl)-3-(4-methylphenyl)urea
CID 17412691
4-[4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 43826187

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]phenyl]urea?
The IUPAC name of 1-cyclopropyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]phenyl]urea (CID 112984463) is 1-cyclopropyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]phenyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]phenyl]urea?
The canonical SMILES for 1-cyclopropyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]phenyl]urea is Cc1cccc(N2CCN(c3ccc(NC(=O)NC4CC4)cc3)CC2)c1.
What is the InChIKey of 1-cyclopropyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]phenyl]urea?
The InChIKey is BNWNQUNXHSJQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-16-3-2-4-20(15-16)25-13-11-24(12-14-25)19-9-7-18(8-10-19)23-21(26)22-17-5-6-17/h2-4,7-10,15,17H,5-6,11-14H2,1H3,(H2,22,23,26).
What are the key properties of 1-cyclopropyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]phenyl]urea?
1-cyclopropyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]phenyl]urea has a molecular weight of 350.47 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]phenyl]urea is sourced from PubChem (CID 112984463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).