1-(2-butoxy-5-methoxyphenyl)-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea

C20H28N4O3 — CID 86988518

IUPAC1-(2-butoxy-5-methoxyphenyl)-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea
SMILESCCCCOc1ccc(OC)cc1NC(=O)NCc1ccnc(N(C)C)c1
InChIInChI=1S/C20H28N4O3/c1-5-6-11-27-18-8-7-16(26-4)13-17(18)23-20(25)22-14-15-9-10-21-19(12-15)24(2)3/h7-10,12-13H,5-6,11,14H2,1-4H3,(H2,22,23,25)
InChIKeyVIRKRXFPVHFDME-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.66
Rot. Bonds9

About 1-(2-butoxy-5-methoxyphenyl)-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea

1-(2-butoxy-5-methoxyphenyl)-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea (PubChem CID 86988518) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-(2-butoxy-5-methoxyphenyl)-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-(2-butoxy-5-methoxyphenyl)-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea
PubChem CID86988518
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name1-(2-butoxy-5-methoxyphenyl)-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea
SMILESCCCCOc1ccc(OC)cc1NC(=O)NCc1ccnc(N(C)C)c1
InChIInChI=1S/C20H28N4O3/c1-5-6-11-27-18-8-7-16(26-4)13-17(18)23-20(25)22-14-15-9-10-21-19(12-15)24(2)3/h7-10,12-13H,5-6,11,14H2,1-4H3,(H2,22,23,25)
InChIKeyVIRKRXFPVHFDME-UHFFFAOYSA-N
XLogP3.66
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.66
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-(diethylamino)-4-pyridinyl]methyl]-3-(2-methoxy-5-methylphenyl)urea
CID 50830130
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]urea
CID 55743312
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(6-methyl-2-pyridinyl)urea
CID 75456076
N-(2-butoxy-5-methoxyphenyl)-2-methylsulfanylpropanamide
CID 47328777
2-(4-aminophenyl)-N-(2-butoxy-5-methoxyphenyl)acetamide
CID 119715039
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea
CID 86994177
1-[(2,5-dimethoxyphenyl)methyl]-3-(2-propoxyphenyl)urea
CID 47032719
2-(4-aminophenyl)-N-(2-butoxy-5-methoxyphenyl)acetamide;hydrochloride
CID 119715038
N-[(4-butoxy-3-methoxyphenyl)methyl]-2-(2,4-dimethoxyphenyl)acetamide
CID 39971219
N-[1-(2-butoxy-5-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 55675298
4-(aminomethyl)-N-(2-butoxy-5-methoxyphenyl)benzamide;hydrochloride
CID 119284799
1-butyl-3-(2,5-diethoxyphenyl)urea
CID 115569945

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxy-5-methoxyphenyl)-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea?
The IUPAC name of 1-(2-butoxy-5-methoxyphenyl)-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea (CID 86988518) is 1-(2-butoxy-5-methoxyphenyl)-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea.
What is the SMILES notation for 1-(2-butoxy-5-methoxyphenyl)-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea?
The canonical SMILES for 1-(2-butoxy-5-methoxyphenyl)-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea is CCCCOc1ccc(OC)cc1NC(=O)NCc1ccnc(N(C)C)c1.
What is the InChIKey of 1-(2-butoxy-5-methoxyphenyl)-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea?
The InChIKey is VIRKRXFPVHFDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-5-6-11-27-18-8-7-16(26-4)13-17(18)23-20(25)22-14-15-9-10-21-19(12-15)24(2)3/h7-10,12-13H,5-6,11,14H2,1-4H3,(H2,22,23,25).
What are the key properties of 1-(2-butoxy-5-methoxyphenyl)-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea?
1-(2-butoxy-5-methoxyphenyl)-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea has a molecular weight of 372.47 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxy-5-methoxyphenyl)-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea is sourced from PubChem (CID 86988518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).