1-[(4-methoxyphenyl)methyl]-3-[6-(3-methylbenzoyl)spiro[3.3]heptan-2-yl]urea

C24H28N2O3 — CID 170319791

IUPAC1-[(4-methoxyphenyl)methyl]-3-[6-(3-methylbenzoyl)spiro[3.3]heptan-2-yl]urea
SMILESCOc1ccc(CNC(=O)NC2CC3(C2)CC(C(=O)c2cccc(C)c2)C3)cc1
InChIInChI=1S/C24H28N2O3/c1-16-4-3-5-18(10-16)22(27)19-11-24(12-19)13-20(14-24)26-23(28)25-15-17-6-8-21(29-2)9-7-17/h3-10,19-20H,11-15H2,1-2H3,(H2,25,26,28)
InChIKeyPTKCLVFMXAOLHT-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.24
Rot. Bonds6

About 1-[(4-methoxyphenyl)methyl]-3-[6-(3-methylbenzoyl)spiro[3.3]heptan-2-yl]urea

1-[(4-methoxyphenyl)methyl]-3-[6-(3-methylbenzoyl)spiro[3.3]heptan-2-yl]urea (PubChem CID 170319791) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[6-(3-methylbenzoyl)spiro[3.3]heptan-2-yl]urea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[6-(3-methylbenzoyl)spiro[3.3]heptan-2-yl]urea
PubChem CID170319791
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[6-(3-methylbenzoyl)spiro[3.3]heptan-2-yl]urea
SMILESCOc1ccc(CNC(=O)NC2CC3(C2)CC(C(=O)c2cccc(C)c2)C3)cc1
InChIInChI=1S/C24H28N2O3/c1-16-4-3-5-18(10-16)22(27)19-11-24(12-19)13-20(14-24)26-23(28)25-15-17-6-8-21(29-2)9-7-17/h3-10,19-20H,11-15H2,1-2H3,(H2,25,26,28)
InChIKeyPTKCLVFMXAOLHT-UHFFFAOYSA-N
XLogP4.24
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-bromo-3-methylbenzene;1-[(4-methoxyphenyl)methyl]-3-[6-[(3-methylphenyl)methyl]spiro[3.3]heptan-2-yl]urea
CID 170319733
2-[(4-methoxyphenyl)methylcarbamoylamino]-N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]spiro[3.3]heptane-6-carboxamide
CID 169317932
2-[(4-methoxyphenyl)methylcarbamoylamino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[3.3]heptane-6-carboxamide
CID 169317934
1-cyclohexyl-3-[(4-methoxyphenyl)methyl]urea
CID 854988
1-[(4-chlorophenyl)methyl]-3-[6-(3-methylbenzoyl)-6-azaspiro[3.4]octan-2-yl]urea
CID 166834835
cis-(1R,3S)-3-[(4-methoxyphenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 106324061
(3R)-N-[(4-methoxyphenyl)methyl]-1-(3-methylbenzoyl)piperidine-3-carboxamide
CID 94082533
1-(6-acetylspiro[3.3]heptan-2-yl)-3-[(4-chlorophenyl)methyl]urea
CID 166834833
1-N-[(4-methoxyphenyl)methyl]-4-N-(3-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109148585
N-[(4-methoxyphenyl)methyl]-2-[(3-methylbenzoyl)amino]benzamide
CID 26549729
4-methoxy-N-[[3-[[(4-methylphenyl)methylcarbamoylamino]methyl]phenyl]methyl]benzamide
CID 23988040
1-[(4-methoxyphenyl)methyl]-3-(3-methylcyclohexyl)urea
CID 47172067

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[6-(3-methylbenzoyl)spiro[3.3]heptan-2-yl]urea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[6-(3-methylbenzoyl)spiro[3.3]heptan-2-yl]urea (CID 170319791) is 1-[(4-methoxyphenyl)methyl]-3-[6-(3-methylbenzoyl)spiro[3.3]heptan-2-yl]urea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[6-(3-methylbenzoyl)spiro[3.3]heptan-2-yl]urea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[6-(3-methylbenzoyl)spiro[3.3]heptan-2-yl]urea is COc1ccc(CNC(=O)NC2CC3(C2)CC(C(=O)c2cccc(C)c2)C3)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[6-(3-methylbenzoyl)spiro[3.3]heptan-2-yl]urea?
The InChIKey is PTKCLVFMXAOLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-16-4-3-5-18(10-16)22(27)19-11-24(12-19)13-20(14-24)26-23(28)25-15-17-6-8-21(29-2)9-7-17/h3-10,19-20H,11-15H2,1-2H3,(H2,25,26,28).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[6-(3-methylbenzoyl)spiro[3.3]heptan-2-yl]urea?
1-[(4-methoxyphenyl)methyl]-3-[6-(3-methylbenzoyl)spiro[3.3]heptan-2-yl]urea has a molecular weight of 392.50 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[6-(3-methylbenzoyl)spiro[3.3]heptan-2-yl]urea is sourced from PubChem (CID 170319791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).