1-butyl-3-[(3-chlorophenyl)methyl]-1-methylurea

C13H19ClN2O — CID 110301221

IUPAC1-butyl-3-[(3-chlorophenyl)methyl]-1-methylurea
SMILESCCCCN(C)C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C13H19ClN2O/c1-3-4-8-16(2)13(17)15-10-11-6-5-7-12(14)9-11/h5-7,9H,3-4,8,10H2,1-2H3,(H,15,17)
InChIKeyAMTXNSYFRAIDQE-UHFFFAOYSA-N
MW254.76 g/mol
LogP3.28
Rot. Bonds5

About 1-butyl-3-[(3-chlorophenyl)methyl]-1-methylurea

1-butyl-3-[(3-chlorophenyl)methyl]-1-methylurea (PubChem CID 110301221) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 1-butyl-3-[(3-chlorophenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name1-butyl-3-[(3-chlorophenyl)methyl]-1-methylurea
PubChem CID110301221
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name1-butyl-3-[(3-chlorophenyl)methyl]-1-methylurea
SMILESCCCCN(C)C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C13H19ClN2O/c1-3-4-8-16(2)13(17)15-10-11-6-5-7-12(14)9-11/h5-7,9H,3-4,8,10H2,1-2H3,(H,15,17)
InChIKeyAMTXNSYFRAIDQE-UHFFFAOYSA-N
XLogP3.28
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(3-chlorophenyl)methylcarbamoyl-methylamino]propanoic acid
CID 62532266
1-butyl-3-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)urea
CID 110894614
3-[(3-chlorophenyl)methyl]-1-methyl-1-phenylurea
CID 110301228
3-[(3-chlorophenyl)methyl]-1-methyl-1-[2-(2-methylphenoxy)ethyl]urea
CID 47015060
3-[(3-chlorophenyl)methyl]-1,1-bis(2-hydroxyethyl)urea
CID 108898653
N-[(3-chlorophenyl)methyl]propanamide
CID 17071125
N-[(3-chlorophenyl)methyl]-3-(dimethylamino)benzamide
CID 7922599
1-benzyl-3-[(3-chlorophenyl)methyl]-1-ethylurea
CID 110301185
1-butyl-3-[(E)-2-(3-chlorophenyl)ethenyl]-1-methylurea
CID 108906642
N-[(3-chlorophenyl)methyl]-2-ethylbutanamide
CID 17071149
3-(3-butoxypropyl)-1-[(3-chlorophenyl)methyl]-1-methylurea
CID 86999313
1-[(3-chlorophenyl)methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-methylurea
CID 60605444

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(3-chlorophenyl)methyl]-1-methylurea?
The IUPAC name of 1-butyl-3-[(3-chlorophenyl)methyl]-1-methylurea (CID 110301221) is 1-butyl-3-[(3-chlorophenyl)methyl]-1-methylurea.
What is the SMILES notation for 1-butyl-3-[(3-chlorophenyl)methyl]-1-methylurea?
The canonical SMILES for 1-butyl-3-[(3-chlorophenyl)methyl]-1-methylurea is CCCCN(C)C(=O)NCc1cccc(Cl)c1.
What is the InChIKey of 1-butyl-3-[(3-chlorophenyl)methyl]-1-methylurea?
The InChIKey is AMTXNSYFRAIDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-3-4-8-16(2)13(17)15-10-11-6-5-7-12(14)9-11/h5-7,9H,3-4,8,10H2,1-2H3,(H,15,17).
What are the key properties of 1-butyl-3-[(3-chlorophenyl)methyl]-1-methylurea?
1-butyl-3-[(3-chlorophenyl)methyl]-1-methylurea has a molecular weight of 254.76 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(3-chlorophenyl)methyl]-1-methylurea is sourced from PubChem (CID 110301221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).