1-[(3-methylphenyl)methyl]-3-[2-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]urea

C23H27N3O3 — CID 172887559

IUPAC1-[(3-methylphenyl)methyl]-3-[2-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]urea
SMILESC=CC(=O)N1CCC(Oc2ccccc2NC(=O)NCc2cccc(C)c2)CC1
InChIInChI=1S/C23H27N3O3/c1-3-22(27)26-13-11-19(12-14-26)29-21-10-5-4-9-20(21)25-23(28)24-16-18-8-6-7-17(2)15-18/h3-10,15,19H,1,11-14,16H2,2H3,(H2,24,25,28)
InChIKeyKQLHEQUIJPCUEM-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.87
Rot. Bonds6

About 1-[(3-methylphenyl)methyl]-3-[2-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]urea

1-[(3-methylphenyl)methyl]-3-[2-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]urea (PubChem CID 172887559) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl]-3-[2-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]urea.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl]-3-[2-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]urea
PubChem CID172887559
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name1-[(3-methylphenyl)methyl]-3-[2-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]urea
SMILESC=CC(=O)N1CCC(Oc2ccccc2NC(=O)NCc2cccc(C)c2)CC1
InChIInChI=1S/C23H27N3O3/c1-3-22(27)26-13-11-19(12-14-26)29-21-10-5-4-9-20(21)25-23(28)24-16-18-8-6-7-17(2)15-18/h3-10,15,19H,1,11-14,16H2,2H3,(H2,24,25,28)
InChIKeyKQLHEQUIJPCUEM-UHFFFAOYSA-N
XLogP3.87
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[2-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]propane-1-sulfonamide
CID 172887558
N-(2-cyclopentyloxyphenyl)-2-[(3-methylphenyl)carbamoylamino]acetamide
CID 55993011
1-naphthalen-1-yl-3-(1-prop-2-enoylpiperidin-4-yl)urea
CID 166404367
1-(3-aminophenyl)-3-[(3-methylphenyl)methyl]urea
CID 54944882
1-(2-methoxyphenyl)-3-[3-(3-methylphenyl)propyl]urea
CID 84518898
N-[(3-methylphenyl)methyl]-N'-(2-phenoxyphenyl)oxamide
CID 108984808
1-[3-[3-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]propan-2-one
CID 158027048
N-benzyl-3-(1-but-3-enoylpiperidin-4-yl)oxybenzamide
CID 28957115
1-(2-ethylphenyl)-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]urea
CID 23609193
1-[4-[2-(4-chlorophenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one
CID 154587269
3-[(2-methoxyphenyl)methylamino]-N-[(3-methylphenyl)methyl]propanamide
CID 109019419
1-[2-(3-methylphenyl)acetyl]-N-(2-propan-2-yloxyphenyl)piperidine-4-carboxamide
CID 113007640

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methyl]-3-[2-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]urea?
The IUPAC name of 1-[(3-methylphenyl)methyl]-3-[2-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]urea (CID 172887559) is 1-[(3-methylphenyl)methyl]-3-[2-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]urea.
What is the SMILES notation for 1-[(3-methylphenyl)methyl]-3-[2-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]urea?
The canonical SMILES for 1-[(3-methylphenyl)methyl]-3-[2-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]urea is C=CC(=O)N1CCC(Oc2ccccc2NC(=O)NCc2cccc(C)c2)CC1.
What is the InChIKey of 1-[(3-methylphenyl)methyl]-3-[2-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]urea?
The InChIKey is KQLHEQUIJPCUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-3-22(27)26-13-11-19(12-14-26)29-21-10-5-4-9-20(21)25-23(28)24-16-18-8-6-7-17(2)15-18/h3-10,15,19H,1,11-14,16H2,2H3,(H2,24,25,28).
What are the key properties of 1-[(3-methylphenyl)methyl]-3-[2-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]urea?
1-[(3-methylphenyl)methyl]-3-[2-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]urea has a molecular weight of 393.49 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methyl]-3-[2-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]urea is sourced from PubChem (CID 172887559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).