1-[(2-ethoxy-3-methoxyphenyl)methyl]-1-methyl-3-[(2S)-1-(6-methyl-2-pyridinyl)propan-2-yl]urea

C21H29N3O3 — CID 126448880

IUPAC1-[(2-ethoxy-3-methoxyphenyl)methyl]-1-methyl-3-[(2S)-1-(6-methyl-2-pyridinyl)propan-2-yl]urea
SMILESCCOc1c(CN(C)C(=O)N[C@@H](C)Cc2cccc(C)n2)cccc1OC
InChIInChI=1S/C21H29N3O3/c1-6-27-20-17(10-8-12-19(20)26-5)14-24(4)21(25)23-16(3)13-18-11-7-9-15(2)22-18/h7-12,16H,6,13-14H2,1-5H3,(H,23,25)/t16-/m0/s1
InChIKeyPPRVVOOYQPJLIJ-INIZCTEOSA-N
MW371.48 g/mol
LogP3.57
Rot. Bonds8

About 1-[(2-ethoxy-3-methoxyphenyl)methyl]-1-methyl-3-[(2S)-1-(6-methyl-2-pyridinyl)propan-2-yl]urea

1-[(2-ethoxy-3-methoxyphenyl)methyl]-1-methyl-3-[(2S)-1-(6-methyl-2-pyridinyl)propan-2-yl]urea (PubChem CID 126448880) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-[(2-ethoxy-3-methoxyphenyl)methyl]-1-methyl-3-[(2S)-1-(6-methyl-2-pyridinyl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[(2-ethoxy-3-methoxyphenyl)methyl]-1-methyl-3-[(2S)-1-(6-methyl-2-pyridinyl)propan-2-yl]urea
PubChem CID126448880
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name1-[(2-ethoxy-3-methoxyphenyl)methyl]-1-methyl-3-[(2S)-1-(6-methyl-2-pyridinyl)propan-2-yl]urea
SMILESCCOc1c(CN(C)C(=O)N[C@@H](C)Cc2cccc(C)n2)cccc1OC
InChIInChI=1S/C21H29N3O3/c1-6-27-20-17(10-8-12-19(20)26-5)14-24(4)21(25)23-16(3)13-18-11-7-9-15(2)22-18/h7-12,16H,6,13-14H2,1-5H3,(H,23,25)/t16-/m0/s1
InChIKeyPPRVVOOYQPJLIJ-INIZCTEOSA-N
XLogP3.57
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2-ethoxy-3-methoxyphenyl)methyl]-1-methyl-3-[(2S)-1-(6-methyl-2-pyridinyl)propan-2-yl]urea with MolForge

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Related Compounds

1-[(2,3-dimethoxyphenyl)methyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]-1-methylurea
CID 94122784
1-(2-ethoxy-3-methoxyphenyl)propan-2-one
CID 13306100
N-[(2R)-1-(2-methoxyphenyl)propan-2-yl]-N,6-dimethylpyridine-2-carboxamide
CID 96567463
N-[1-(2-methoxyphenyl)propan-2-yl]-N,6-dimethylpyridine-2-carboxamide
CID 71994211
1-[3-methoxy-2-[(6-methyl-2-pyridinyl)methoxy]phenyl]propan-2-amine
CID 79263428
(2S)-2-(dimethylamino)-N-[(2-ethoxy-3-methoxyphenyl)methyl]-2-(4-fluorophenyl)-N-methylacetamide
CID 97203312
(1R,3R,4S)-N-[(2-ethoxy-3-methoxyphenyl)methyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide
CID 135096654
2-(2-ethoxy-3-methoxyphenyl)acetate
CID 7139419
[3-methoxy-2-[(6-methyl-2-pyridinyl)methoxy]phenyl]methanol
CID 79267114
2-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-6-methylpyridine
CID 79260511
N-[(2-ethoxy-3-methoxyphenyl)methyl]-N,1-dimethyl-5-phenylpyrrole-2-carboxamide
CID 77090153
2-[(2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid
CID 66525793

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxy-3-methoxyphenyl)methyl]-1-methyl-3-[(2S)-1-(6-methyl-2-pyridinyl)propan-2-yl]urea?
The IUPAC name of 1-[(2-ethoxy-3-methoxyphenyl)methyl]-1-methyl-3-[(2S)-1-(6-methyl-2-pyridinyl)propan-2-yl]urea (CID 126448880) is 1-[(2-ethoxy-3-methoxyphenyl)methyl]-1-methyl-3-[(2S)-1-(6-methyl-2-pyridinyl)propan-2-yl]urea.
What is the SMILES notation for 1-[(2-ethoxy-3-methoxyphenyl)methyl]-1-methyl-3-[(2S)-1-(6-methyl-2-pyridinyl)propan-2-yl]urea?
The canonical SMILES for 1-[(2-ethoxy-3-methoxyphenyl)methyl]-1-methyl-3-[(2S)-1-(6-methyl-2-pyridinyl)propan-2-yl]urea is CCOc1c(CN(C)C(=O)N[C@@H](C)Cc2cccc(C)n2)cccc1OC.
What is the InChIKey of 1-[(2-ethoxy-3-methoxyphenyl)methyl]-1-methyl-3-[(2S)-1-(6-methyl-2-pyridinyl)propan-2-yl]urea?
The InChIKey is PPRVVOOYQPJLIJ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-6-27-20-17(10-8-12-19(20)26-5)14-24(4)21(25)23-16(3)13-18-11-7-9-15(2)22-18/h7-12,16H,6,13-14H2,1-5H3,(H,23,25)/t16-/m0/s1.
What are the key properties of 1-[(2-ethoxy-3-methoxyphenyl)methyl]-1-methyl-3-[(2S)-1-(6-methyl-2-pyridinyl)propan-2-yl]urea?
1-[(2-ethoxy-3-methoxyphenyl)methyl]-1-methyl-3-[(2S)-1-(6-methyl-2-pyridinyl)propan-2-yl]urea has a molecular weight of 371.48 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxy-3-methoxyphenyl)methyl]-1-methyl-3-[(2S)-1-(6-methyl-2-pyridinyl)propan-2-yl]urea is sourced from PubChem (CID 126448880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).