1-[3-(3,4-dimethoxyphenyl)propyl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]urea

C19H28N4O3 — CID 47080011

IUPAC1-[3-(3,4-dimethoxyphenyl)propyl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]urea
SMILESCOc1ccc(CCCNC(=O)NC(C)c2cnn(C)c2C)cc1OC
InChIInChI=1S/C19H28N4O3/c1-13(16-12-21-23(3)14(16)2)22-19(24)20-10-6-7-15-8-9-17(25-4)18(11-15)26-5/h8-9,11-13H,6-7,10H2,1-5H3,(H2,20,22,24)
InChIKeyDYHGXIVVKBYRDK-UHFFFAOYSA-N
MW360.46 g/mol
LogP2.74
Rot. Bonds8

About 1-[3-(3,4-dimethoxyphenyl)propyl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]urea

1-[3-(3,4-dimethoxyphenyl)propyl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]urea (PubChem CID 47080011) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-[3-(3,4-dimethoxyphenyl)propyl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[3-(3,4-dimethoxyphenyl)propyl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]urea
PubChem CID47080011
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name1-[3-(3,4-dimethoxyphenyl)propyl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]urea
SMILESCOc1ccc(CCCNC(=O)NC(C)c2cnn(C)c2C)cc1OC
InChIInChI=1S/C19H28N4O3/c1-13(16-12-21-23(3)14(16)2)22-19(24)20-10-6-7-15-8-9-17(25-4)18(11-15)26-5/h8-9,11-13H,6-7,10H2,1-5H3,(H2,20,22,24)
InChIKeyDYHGXIVVKBYRDK-UHFFFAOYSA-N
XLogP2.74
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[1-(2-methylphenyl)ethyl]urea
CID 42924612
1-[3-(3,4-dimethoxyphenyl)propyl]-3-(2-methoxyethyl)urea
CID 48559736
2-[4-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]-2-methoxyphenoxy]ethanol
CID 110010225
1-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea
CID 94031495
N-[(3,4-dimethoxyphenyl)methyl]-1,5-dimethylpyrazole-4-carboxamide
CID 51305032
1-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylurea
CID 48559749
1-butyl-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]urea
CID 17267001
4-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]-2,6-dimethoxyphenol
CID 19625137
N-[3-(3,4-dimethoxyphenyl)propyl]-3,4-dimethoxybenzamide
CID 14118389
N-[(3,4-dimethoxyphenyl)methyl]-1-(1-ethyl-5-methylpyrazol-4-yl)ethanamine
CID 19625214
N-[3-(3,4-dimethoxyphenyl)propyl]-2,5-dimethylpyrrolidine-1-carboxamide
CID 136514338
N-[3-(3,4-dimethoxyphenyl)propyl]-2-(4-methoxyphenoxy)propanamide
CID 48586822

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethoxyphenyl)propyl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-[3-(3,4-dimethoxyphenyl)propyl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]urea (CID 47080011) is 1-[3-(3,4-dimethoxyphenyl)propyl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-[3-(3,4-dimethoxyphenyl)propyl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-[3-(3,4-dimethoxyphenyl)propyl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]urea is COc1ccc(CCCNC(=O)NC(C)c2cnn(C)c2C)cc1OC.
What is the InChIKey of 1-[3-(3,4-dimethoxyphenyl)propyl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]urea?
The InChIKey is DYHGXIVVKBYRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-13(16-12-21-23(3)14(16)2)22-19(24)20-10-6-7-15-8-9-17(25-4)18(11-15)26-5/h8-9,11-13H,6-7,10H2,1-5H3,(H2,20,22,24).
What are the key properties of 1-[3-(3,4-dimethoxyphenyl)propyl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]urea?
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]urea has a molecular weight of 360.46 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethoxyphenyl)propyl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 47080011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).