1-(2,5-dimethoxyphenyl)-3-[(1S)-1-pyridin-4-ylethyl]urea

C16H19N3O3 — CID 40635753

IUPAC1-(2,5-dimethoxyphenyl)-3-[(1S)-1-pyridin-4-ylethyl]urea
SMILESCOc1ccc(OC)c(NC(=O)N[C@@H](C)c2ccncc2)c1
InChIInChI=1S/C16H19N3O3/c1-11(12-6-8-17-9-7-12)18-16(20)19-14-10-13(21-2)4-5-15(14)22-3/h4-11H,1-3H3,(H2,18,19,20)/t11-/m0/s1
InChIKeyUPYMFMZJUWMANF-NSHDSACASA-N
MW301.35 g/mol
LogP2.98
Rot. Bonds5

About 1-(2,5-dimethoxyphenyl)-3-[(1S)-1-pyridin-4-ylethyl]urea

1-(2,5-dimethoxyphenyl)-3-[(1S)-1-pyridin-4-ylethyl]urea (PubChem CID 40635753) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-3-[(1S)-1-pyridin-4-ylethyl]urea.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-3-[(1S)-1-pyridin-4-ylethyl]urea
PubChem CID40635753
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name1-(2,5-dimethoxyphenyl)-3-[(1S)-1-pyridin-4-ylethyl]urea
SMILESCOc1ccc(OC)c(NC(=O)N[C@@H](C)c2ccncc2)c1
InChIInChI=1S/C16H19N3O3/c1-11(12-6-8-17-9-7-12)18-16(20)19-14-10-13(21-2)4-5-15(14)22-3/h4-11H,1-3H3,(H2,18,19,20)/t11-/m0/s1
InChIKeyUPYMFMZJUWMANF-NSHDSACASA-N
XLogP2.98
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dimethoxyphenyl)-3-[(1S)-1-phenylethyl]urea
CID 40636303
1-(2,5-dimethoxyphenyl)-3-[(1R)-1-phenylethyl]urea
CID 40636304
N-(2,5-dimethoxyphenyl)-N'-(1-phenylethyl)oxamide
CID 4058268
1-(4-chloro-3-methoxyphenyl)-3-[(1R)-1-pyridin-4-ylethyl]urea
CID 99841259
1-(5-chloro-2-methoxyphenyl)-3-(1-phenylethyl)urea
CID 23931434
methyl (2R)-2-[(2,5-dimethoxyphenyl)carbamoylamino]-4-methylpentanoate
CID 51426599
2-[(2,5-dimethoxyphenyl)carbamoylamino]butanoic acid
CID 61181758
(2S)-2-[(2,5-dimethoxyphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61181766
1-propan-2-yl-3-(1-pyridin-4-ylethyl)urea
CID 110748295
1-(2,4-dimethylphenyl)-3-[(1R)-1-pyridin-4-ylethyl]urea
CID 40637085
methyl 3-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]carbamoylamino]-4-methoxybenzoate
CID 97452026
(E)-3-(2,5-dimethoxyanilino)-1-pyridin-4-ylbut-2-en-1-one
CID 5407929

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-3-[(1S)-1-pyridin-4-ylethyl]urea?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-3-[(1S)-1-pyridin-4-ylethyl]urea (CID 40635753) is 1-(2,5-dimethoxyphenyl)-3-[(1S)-1-pyridin-4-ylethyl]urea.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-3-[(1S)-1-pyridin-4-ylethyl]urea?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-3-[(1S)-1-pyridin-4-ylethyl]urea is COc1ccc(OC)c(NC(=O)N[C@@H](C)c2ccncc2)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-3-[(1S)-1-pyridin-4-ylethyl]urea?
The InChIKey is UPYMFMZJUWMANF-NSHDSACASA-N. The full InChI is InChI=1S/C16H19N3O3/c1-11(12-6-8-17-9-7-12)18-16(20)19-14-10-13(21-2)4-5-15(14)22-3/h4-11H,1-3H3,(H2,18,19,20)/t11-/m0/s1.
What are the key properties of 1-(2,5-dimethoxyphenyl)-3-[(1S)-1-pyridin-4-ylethyl]urea?
1-(2,5-dimethoxyphenyl)-3-[(1S)-1-pyridin-4-ylethyl]urea has a molecular weight of 301.35 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-3-[(1S)-1-pyridin-4-ylethyl]urea is sourced from PubChem (CID 40635753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).