1-amino-1-[1-(3,4-diethoxyphenyl)propan-2-yl]urea

C14H23N3O3 — CID 118285034

IUPAC1-amino-1-[1-(3,4-diethoxyphenyl)propan-2-yl]urea
SMILESCCOc1ccc(CC(C)N(N)C(N)=O)cc1OCC
InChIInChI=1S/C14H23N3O3/c1-4-19-12-7-6-11(9-13(12)20-5-2)8-10(3)17(16)14(15)18/h6-7,9-10H,4-5,8,16H2,1-3H3,(H2,15,18)
InChIKeyWDPPVLICIAQJOM-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.67
Rot. Bonds7

About 1-amino-1-[1-(3,4-diethoxyphenyl)propan-2-yl]urea

1-amino-1-[1-(3,4-diethoxyphenyl)propan-2-yl]urea (PubChem CID 118285034) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-amino-1-[1-(3,4-diethoxyphenyl)propan-2-yl]urea.

Molecular Properties

Compound Name1-amino-1-[1-(3,4-diethoxyphenyl)propan-2-yl]urea
PubChem CID118285034
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name1-amino-1-[1-(3,4-diethoxyphenyl)propan-2-yl]urea
SMILESCCOc1ccc(CC(C)N(N)C(N)=O)cc1OCC
InChIInChI=1S/C14H23N3O3/c1-4-19-12-7-6-11(9-13(12)20-5-2)8-10(3)17(16)14(15)18/h6-7,9-10H,4-5,8,16H2,1-3H3,(H2,15,18)
InChIKeyWDPPVLICIAQJOM-UHFFFAOYSA-N
XLogP1.67
TPSA90.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(3,4-diethoxyphenyl)methyl]propanedioate
CID 71574869
5-(3,4-diethoxyphenyl)-4-methylpentan-2-one
CID 83923565
4-(3,4-diethoxyphenyl)-3-(dimethylamino)butanoic acid
CID 82352468
3-[1-(3-ethoxy-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 84751639
3-(3,4-diethoxyphenyl)propanamide
CID 28631811
2-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylbutanoic acid
CID 84752900
2-amino-3-(3-ethoxy-4-propoxyphenyl)propanoic acid
CID 170879715
methyl 3-[4-(2-aminopropyl)-2-ethoxyphenoxy]propanoate
CID 63947485
1-(3-ethoxy-4-propoxyphenyl)propan-2-ol
CID 82161162
2-amino-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 54846805
3-[1-(4-ethoxy-3-methoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 84751641
3-[2-ethoxy-4-(propylaminomethyl)phenoxy]-2-methylpropanamide
CID 43311897

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-[1-(3,4-diethoxyphenyl)propan-2-yl]urea?
The IUPAC name of 1-amino-1-[1-(3,4-diethoxyphenyl)propan-2-yl]urea (CID 118285034) is 1-amino-1-[1-(3,4-diethoxyphenyl)propan-2-yl]urea.
What is the SMILES notation for 1-amino-1-[1-(3,4-diethoxyphenyl)propan-2-yl]urea?
The canonical SMILES for 1-amino-1-[1-(3,4-diethoxyphenyl)propan-2-yl]urea is CCOc1ccc(CC(C)N(N)C(N)=O)cc1OCC.
What is the InChIKey of 1-amino-1-[1-(3,4-diethoxyphenyl)propan-2-yl]urea?
The InChIKey is WDPPVLICIAQJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-4-19-12-7-6-11(9-13(12)20-5-2)8-10(3)17(16)14(15)18/h6-7,9-10H,4-5,8,16H2,1-3H3,(H2,15,18).
What are the key properties of 1-amino-1-[1-(3,4-diethoxyphenyl)propan-2-yl]urea?
1-amino-1-[1-(3,4-diethoxyphenyl)propan-2-yl]urea has a molecular weight of 281.36 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-[1-(3,4-diethoxyphenyl)propan-2-yl]urea is sourced from PubChem (CID 118285034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).