1-[(1R)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea

C23H36N4O3 — CID 52513677

IUPAC1-[(1R)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
SMILESCCOc1ccc([C@H](NC(=O)NCCCn2nc(C)cc2C)C(C)C)cc1OCC
InChIInChI=1S/C23H36N4O3/c1-7-29-20-11-10-19(15-21(20)30-8-2)22(16(3)4)25-23(28)24-12-9-13-27-18(6)14-17(5)26-27/h10-11,14-16,22H,7-9,12-13H2,1-6H3,(H2,24,25,28)/t22-/m1/s1
InChIKeyGEMYTEZCDKBDPV-JOCHJYFZSA-N
MW416.57 g/mol
LogP4.38
Rot. Bonds11

About 1-[(1R)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea

1-[(1R)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea (PubChem CID 52513677) has the molecular formula C23H36N4O3 and a molecular weight of 416.57 g/mol. Its IUPAC name is 1-[(1R)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
PubChem CID52513677
Molecular FormulaC23H36N4O3
Molecular Weight416.57 g/mol
Exact Mass416.28
IUPAC Name1-[(1R)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
SMILESCCOc1ccc([C@H](NC(=O)NCCCn2nc(C)cc2C)C(C)C)cc1OCC
InChIInChI=1S/C23H36N4O3/c1-7-29-20-11-10-19(15-21(20)30-8-2)22(16(3)4)25-23(28)24-12-9-13-27-18(6)14-17(5)26-27/h10-11,14-16,22H,7-9,12-13H2,1-6H3,(H2,24,25,28)/t22-/m1/s1
InChIKeyGEMYTEZCDKBDPV-JOCHJYFZSA-N
XLogP4.38
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.38
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-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(2-methyl-1-phenylpropyl)urea
CID 86999484
1-butyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 19332430
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(2-methylpropoxy)propyl]urea
CID 78880670
2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetic acid
CID 113363032
ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetate
CID 115571558
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylpropanamide
CID 115571202
(2R)-2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]pentanoic acid
CID 107567749
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 51262709
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 134036644
2-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]propanamide
CID 114538986
3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[1-(2-methoxyphenyl)ethyl]-1-methylurea
CID 86999468
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine
CID 111279997

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea?
The IUPAC name of 1-[(1R)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea (CID 52513677) is 1-[(1R)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea.
What is the SMILES notation for 1-[(1R)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea?
The canonical SMILES for 1-[(1R)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea is CCOc1ccc([C@H](NC(=O)NCCCn2nc(C)cc2C)C(C)C)cc1OCC.
What is the InChIKey of 1-[(1R)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea?
The InChIKey is GEMYTEZCDKBDPV-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H36N4O3/c1-7-29-20-11-10-19(15-21(20)30-8-2)22(16(3)4)25-23(28)24-12-9-13-27-18(6)14-17(5)26-27/h10-11,14-16,22H,7-9,12-13H2,1-6H3,(H2,24,25,28)/t22-/m1/s1.
What are the key properties of 1-[(1R)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea?
1-[(1R)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea has a molecular weight of 416.57 g/mol, XLogP of 4.38, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea is sourced from PubChem (CID 52513677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).