1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(2-methylpropyl)urea

C20H30N4O3 — CID 155564935

IUPAC1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(2-methylpropyl)urea
SMILESCOc1ccc(N(CC(C)C)C(=O)NCCCn2cncc2C)cc1OC
InChIInChI=1S/C20H30N4O3/c1-15(2)13-24(17-7-8-18(26-4)19(11-17)27-5)20(25)22-9-6-10-23-14-21-12-16(23)3/h7-8,11-12,14-15H,6,9-10,13H2,1-5H3,(H,22,25)
InChIKeyZZBANAPZZKHBFN-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.47
Rot. Bonds9

About 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(2-methylpropyl)urea

1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(2-methylpropyl)urea (PubChem CID 155564935) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(2-methylpropyl)urea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(2-methylpropyl)urea
PubChem CID155564935
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(2-methylpropyl)urea
SMILESCOc1ccc(N(CC(C)C)C(=O)NCCCn2cncc2C)cc1OC
InChIInChI=1S/C20H30N4O3/c1-15(2)13-24(17-7-8-18(26-4)19(11-17)27-5)20(25)22-9-6-10-23-14-21-12-16(23)3/h7-8,11-12,14-15H,6,9-10,13H2,1-5H3,(H,22,25)
InChIKeyZZBANAPZZKHBFN-UHFFFAOYSA-N
XLogP3.47
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-amino-4-pyridinyl)butyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea
CID 155552583
1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-1-[(4-fluorophenyl)methyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
CID 166627624
1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-(cyclopentylmethyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea
CID 166633237
1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
CID 25022550
1-[(4-fluorophenyl)methyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(3-methyl-2H-indazol-5-yl)urea
CID 171358060
1-[3-methoxy-4-(1-pyridin-4-ylpropoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
CID 142744783
N-(3-methoxy-4-methylphenyl)-N-(2-methylpropyl)benzamide
CID 70967375
N-[2-(N-acetyl-3,4-dimethoxyanilino)ethyl]-3-methylbutanamide
CID 113061293
2-(3,4-dimethoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-N-(3-methylbutyl)propanamide
CID 3179411
5-methyl-1-(3-methylbutyl)imidazole
CID 58133948
3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[1-(2-methoxyphenyl)ethyl]-1-methylurea
CID 86999468
3,4-dimethoxy-N-[3-(5-methylpyrazol-1-yl)propyl]benzamide
CID 19327875

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(2-methylpropyl)urea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(2-methylpropyl)urea (CID 155564935) is 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(2-methylpropyl)urea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(2-methylpropyl)urea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(2-methylpropyl)urea is COc1ccc(N(CC(C)C)C(=O)NCCCn2cncc2C)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(2-methylpropyl)urea?
The InChIKey is ZZBANAPZZKHBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-15(2)13-24(17-7-8-18(26-4)19(11-17)27-5)20(25)22-9-6-10-23-14-21-12-16(23)3/h7-8,11-12,14-15H,6,9-10,13H2,1-5H3,(H,22,25).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(2-methylpropyl)urea?
1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(2-methylpropyl)urea has a molecular weight of 374.49 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(2-methylpropyl)urea is sourced from PubChem (CID 155564935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).