1-butyl-1-[(10-chloroanthracen-9-yl)methyl]-3-(4-propan-2-ylphenyl)urea

C29H31ClN2O — CID 42657083

IUPAC1-butyl-1-[(10-chloroanthracen-9-yl)methyl]-3-(4-propan-2-ylphenyl)urea
SMILESCCCCN(Cc1c2ccccc2c(Cl)c2ccccc12)C(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C29H31ClN2O/c1-4-5-18-32(29(33)31-22-16-14-21(15-17-22)20(2)3)19-27-23-10-6-8-12-25(23)28(30)26-13-9-7-11-24(26)27/h6-17,20H,4-5,18-19H2,1-3H3,(H,31,33)
InChIKeySKYVJJCZAIZSEW-UHFFFAOYSA-N
MW459.03 g/mol
LogP8.60
Rot. Bonds7

About 1-butyl-1-[(10-chloroanthracen-9-yl)methyl]-3-(4-propan-2-ylphenyl)urea

1-butyl-1-[(10-chloroanthracen-9-yl)methyl]-3-(4-propan-2-ylphenyl)urea (PubChem CID 42657083) has the molecular formula C29H31ClN2O and a molecular weight of 459.03 g/mol. Its IUPAC name is 1-butyl-1-[(10-chloroanthracen-9-yl)methyl]-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-butyl-1-[(10-chloroanthracen-9-yl)methyl]-3-(4-propan-2-ylphenyl)urea
PubChem CID42657083
Molecular FormulaC29H31ClN2O
Molecular Weight459.03 g/mol
Exact Mass458.21
IUPAC Name1-butyl-1-[(10-chloroanthracen-9-yl)methyl]-3-(4-propan-2-ylphenyl)urea
SMILESCCCCN(Cc1c2ccccc2c(Cl)c2ccccc12)C(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C29H31ClN2O/c1-4-5-18-32(29(33)31-22-16-14-21(15-17-22)20(2)3)19-27-23-10-6-8-12-25(23)28(30)26-13-9-7-11-24(26)27/h6-17,20H,4-5,18-19H2,1-3H3,(H,31,33)
InChIKeySKYVJJCZAIZSEW-UHFFFAOYSA-N
XLogP8.60
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.03
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-butyl-1-ethyl-3-(4-propan-2-ylphenyl)urea
CID 112824402
3-[butyl-[(4-propan-2-ylphenyl)carbamoyl]amino]-N-(1-phenylethyl)propanamide
CID 42700235
1-benzyl-1-(2-hydroxyethyl)-3-(4-propan-2-ylphenyl)urea
CID 110896720
1-benzyl-1-(4-methoxybutyl)-3-(4-propan-2-ylphenyl)urea
CID 60582881
methyl 3-[benzyl-[(4-propan-2-ylphenyl)carbamoyl]amino]propanoate
CID 42698000
3-[butyl(phenylcarbamoyl)amino]-N-(1-phenylethyl)propanamide
CID 42700226
1,1-dibutyl-3-[3-(1-hydroxyethyl)phenyl]urea
CID 61348218
3-[butyl(methyl)amino]-N-(4-propan-2-ylphenyl)propanamide
CID 108795261
2-[butyl(methyl)amino]-N-(4-propan-2-ylphenyl)acetamide
CID 55353682
2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(4-propan-2-ylphenyl)acetamide
CID 135809178
2-[butyl-[(4-propan-2-ylphenyl)carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4272707
4-(dibutylcarbamoylamino)benzenesulfonyl chloride
CID 2758054

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-[(10-chloroanthracen-9-yl)methyl]-3-(4-propan-2-ylphenyl)urea?
The IUPAC name of 1-butyl-1-[(10-chloroanthracen-9-yl)methyl]-3-(4-propan-2-ylphenyl)urea (CID 42657083) is 1-butyl-1-[(10-chloroanthracen-9-yl)methyl]-3-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-butyl-1-[(10-chloroanthracen-9-yl)methyl]-3-(4-propan-2-ylphenyl)urea?
The canonical SMILES for 1-butyl-1-[(10-chloroanthracen-9-yl)methyl]-3-(4-propan-2-ylphenyl)urea is CCCCN(Cc1c2ccccc2c(Cl)c2ccccc12)C(=O)Nc1ccc(C(C)C)cc1.
What is the InChIKey of 1-butyl-1-[(10-chloroanthracen-9-yl)methyl]-3-(4-propan-2-ylphenyl)urea?
The InChIKey is SKYVJJCZAIZSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O/c1-4-5-18-32(29(33)31-22-16-14-21(15-17-22)20(2)3)19-27-23-10-6-8-12-25(23)28(30)26-13-9-7-11-24(26)27/h6-17,20H,4-5,18-19H2,1-3H3,(H,31,33).
What are the key properties of 1-butyl-1-[(10-chloroanthracen-9-yl)methyl]-3-(4-propan-2-ylphenyl)urea?
1-butyl-1-[(10-chloroanthracen-9-yl)methyl]-3-(4-propan-2-ylphenyl)urea has a molecular weight of 459.03 g/mol, XLogP of 8.60, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-[(10-chloroanthracen-9-yl)methyl]-3-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 42657083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).