1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methylpentyl)urea

C16H26N2O3 — CID 38221992

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methylpentyl)urea
SMILESCOc1ccc(CNC(=O)NCCCC(C)C)cc1OC
InChIInChI=1S/C16H26N2O3/c1-12(2)6-5-9-17-16(19)18-11-13-7-8-14(20-3)15(10-13)21-4/h7-8,10,12H,5-6,9,11H2,1-4H3,(H2,17,18,19)
InChIKeyDYWDUHAEWSKQLJ-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.94
Rot. Bonds8

About 1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methylpentyl)urea

1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methylpentyl)urea (PubChem CID 38221992) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methylpentyl)urea.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methylpentyl)urea
PubChem CID38221992
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methylpentyl)urea
SMILESCOc1ccc(CNC(=O)NCCCC(C)C)cc1OC
InChIInChI=1S/C16H26N2O3/c1-12(2)6-5-9-17-16(19)18-11-13-7-8-14(20-3)15(10-13)21-4/h7-8,10,12H,5-6,9,11H2,1-4H3,(H2,17,18,19)
InChIKeyDYWDUHAEWSKQLJ-UHFFFAOYSA-N
XLogP2.94
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430
1-N'-[(3,4-dimethoxyphenyl)methyl]-1-N-(3-methylbutyl)cyclopropane-1,1-dicarboxamide
CID 108978428
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(dimethylamino)ethyl]urea
CID 108896807
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(methanesulfonamido)ethyl]urea
CID 38208936
4-amino-N-[(3,4-dimethoxyphenyl)methyl]-2-methylbutanamide
CID 80542148
3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxypropanoic acid
CID 66167353
1-[(3,4-dimethoxyphenyl)methyl]-3-(2-phenoxyethyl)urea
CID 38223348
1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(2-methylpropoxy)phenyl]methyl]urea
CID 60554654
1-[(3,4-dimethoxyphenyl)methyl]-3-[(6-methoxynaphthalen-2-yl)methyl]urea
CID 41182139
1-[(3-amino-4-methoxyphenyl)methyl]-3-butylurea
CID 54881405
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38156799
1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 72717760

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methylpentyl)urea?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methylpentyl)urea (CID 38221992) is 1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methylpentyl)urea.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methylpentyl)urea?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methylpentyl)urea is COc1ccc(CNC(=O)NCCCC(C)C)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methylpentyl)urea?
The InChIKey is DYWDUHAEWSKQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-12(2)6-5-9-17-16(19)18-11-13-7-8-14(20-3)15(10-13)21-4/h7-8,10,12H,5-6,9,11H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methylpentyl)urea?
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methylpentyl)urea has a molecular weight of 294.39 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methylpentyl)urea is sourced from PubChem (CID 38221992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).