1-butyl-3-(3,4-dichlorophenyl)-1-methylurea;N-phenylacetamide

C20H25Cl2N3O2 — CID 174814667

IUPAC1-butyl-3-(3,4-dichlorophenyl)-1-methylurea;N-phenylacetamide
SMILESCC(=O)Nc1ccccc1.CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H16Cl2N2O.C8H9NO/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9;1-7(10)9-8-5-3-2-4-6-8/h5-6,8H,3-4,7H2,1-2H3,(H,15,17);2-6H,1H3,(H,9,10)
InChIKeyOKQLGQUKHUNPIT-UHFFFAOYSA-N
MW410.35 g/mol
LogP5.90
Rot. Bonds5

About 1-butyl-3-(3,4-dichlorophenyl)-1-methylurea;N-phenylacetamide

1-butyl-3-(3,4-dichlorophenyl)-1-methylurea;N-phenylacetamide (PubChem CID 174814667) has the molecular formula C20H25Cl2N3O2 and a molecular weight of 410.35 g/mol. Its IUPAC name is 1-butyl-3-(3,4-dichlorophenyl)-1-methylurea;N-phenylacetamide.

Molecular Properties

Compound Name1-butyl-3-(3,4-dichlorophenyl)-1-methylurea;N-phenylacetamide
PubChem CID174814667
Molecular FormulaC20H25Cl2N3O2
Molecular Weight410.35 g/mol
Exact Mass409.13
IUPAC Name1-butyl-3-(3,4-dichlorophenyl)-1-methylurea;N-phenylacetamide
SMILESCC(=O)Nc1ccccc1.CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H16Cl2N2O.C8H9NO/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9;1-7(10)9-8-5-3-2-4-6-8/h5-6,8H,3-4,7H2,1-2H3,(H,15,17);2-6H,1H3,(H,9,10)
InChIKeyOKQLGQUKHUNPIT-UHFFFAOYSA-N
XLogP5.90
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.35
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-[[butyl(methyl)carbamoyl]amino]-2-chlorobenzoic acid
CID 61186407
3-(3,4-dichlorophenyl)-1-(3-hydroxypropyl)-1-methylurea
CID 114230641
1-(3-bromopropyl)-3-(3,4-dichlorophenyl)-1-methylurea
CID 106441536
1-butyl-1-methyl-3-(3-methylphenyl)urea
CID 5220454
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-1-pentylurea
CID 4582767
1-butyl-3-(3-ethylphenyl)-1-methylurea
CID 5202320
1-[4-[[butyl(methyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 115914130
3-(3-acetylphenyl)-1-methyl-1-pentylurea
CID 61347402
2-chloro-5-[[3-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid
CID 114230397
1-(3-bromopropyl)-1-methyl-3-phenylurea
CID 106441527
3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoic acid
CID 61186039
3-(3,4-dichlorophenyl)-1-methyl-1-[(2-methylphenyl)methyl]urea
CID 24528577

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3,4-dichlorophenyl)-1-methylurea;N-phenylacetamide?
The IUPAC name of 1-butyl-3-(3,4-dichlorophenyl)-1-methylurea;N-phenylacetamide (CID 174814667) is 1-butyl-3-(3,4-dichlorophenyl)-1-methylurea;N-phenylacetamide.
What is the SMILES notation for 1-butyl-3-(3,4-dichlorophenyl)-1-methylurea;N-phenylacetamide?
The canonical SMILES for 1-butyl-3-(3,4-dichlorophenyl)-1-methylurea;N-phenylacetamide is CC(=O)Nc1ccccc1.CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-butyl-3-(3,4-dichlorophenyl)-1-methylurea;N-phenylacetamide?
The InChIKey is OKQLGQUKHUNPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2O.C8H9NO/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9;1-7(10)9-8-5-3-2-4-6-8/h5-6,8H,3-4,7H2,1-2H3,(H,15,17);2-6H,1H3,(H,9,10).
What are the key properties of 1-butyl-3-(3,4-dichlorophenyl)-1-methylurea;N-phenylacetamide?
1-butyl-3-(3,4-dichlorophenyl)-1-methylurea;N-phenylacetamide has a molecular weight of 410.35 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3,4-dichlorophenyl)-1-methylurea;N-phenylacetamide is sourced from PubChem (CID 174814667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).