1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[(E)-octadec-1-enyl]urea

C29H51N3O3 — CID 19904771

IUPAC1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[(E)-octadec-1-enyl]urea
SMILESCCCCCCCCCCCCCCCC/C=C/NC(=O)NCc1ccc(OCCN)c(OC)c1
InChIInChI=1S/C29H51N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-31-29(33)32-25-26-19-20-27(35-23-21-30)28(24-26)34-2/h18-20,22,24H,3-17,21,23,25,30H2,1-2H3,(H2,31,32,33)/b22-18+
InChIKeyUAWVFSFAIYEMSM-RELWKKBWSA-N
MW489.75 g/mol
LogP7.22
Rot. Bonds22

About 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[(E)-octadec-1-enyl]urea

1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[(E)-octadec-1-enyl]urea (PubChem CID 19904771) has the molecular formula C29H51N3O3 and a molecular weight of 489.75 g/mol. Its IUPAC name is 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[(E)-octadec-1-enyl]urea.

Molecular Properties

Compound Name1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[(E)-octadec-1-enyl]urea
PubChem CID19904771
Molecular FormulaC29H51N3O3
Molecular Weight489.75 g/mol
Exact Mass489.39
IUPAC Name1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[(E)-octadec-1-enyl]urea
SMILESCCCCCCCCCCCCCCCC/C=C/NC(=O)NCc1ccc(OCCN)c(OC)c1
InChIInChI=1S/C29H51N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-31-29(33)32-25-26-19-20-27(35-23-21-30)28(24-26)34-2/h18-20,22,24H,3-17,21,23,25,30H2,1-2H3,(H2,31,32,33)/b22-18+
InChIKeyUAWVFSFAIYEMSM-RELWKKBWSA-N
XLogP7.22
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.75
LogP ≤ 57.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-octadec-9-enylurea
CID 54205535
(Z)-N-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]tetradec-9-enamide
CID 67825156
N-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]hexanamide
CID 19904835
N-[[4-(2-azidoethoxy)-3-methoxyphenyl]methyl]octadec-9-enamide
CID 54514212
N-[[4-[8-(diaminomethylideneamino)octoxy]-3-methoxyphenyl]methyl]nonanamide
CID 171348881
2-bromo-N-[(4-butoxy-3-methoxyphenyl)methyl]acetamide
CID 112547109
2-amino-N-[(4-butoxy-3-methoxyphenyl)methyl]propanamide;hydrochloride
CID 119284589
(2S)-2-amino-N-[(4-butoxy-3-methoxyphenyl)methyl]-4-methylpentanamide
CID 119714660
N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]tetradecanamide
CID 54791036
(Z)-N-[[4-(2-aminoethylsulfanyl)-3-methoxyphenyl]methyl]octadec-9-enamide
CID 67825540
N-dodec-1-enyl-2-(4-hydroxy-3-methoxyphenyl)acetamide
CID 57250205
1-[(4-butoxy-3-methoxyphenyl)methyl]-3-cyclohexylurea
CID 46762304

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[(E)-octadec-1-enyl]urea?
The IUPAC name of 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[(E)-octadec-1-enyl]urea (CID 19904771) is 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[(E)-octadec-1-enyl]urea.
What is the SMILES notation for 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[(E)-octadec-1-enyl]urea?
The canonical SMILES for 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[(E)-octadec-1-enyl]urea is CCCCCCCCCCCCCCCC/C=C/NC(=O)NCc1ccc(OCCN)c(OC)c1.
What is the InChIKey of 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[(E)-octadec-1-enyl]urea?
The InChIKey is UAWVFSFAIYEMSM-RELWKKBWSA-N. The full InChI is InChI=1S/C29H51N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-31-29(33)32-25-26-19-20-27(35-23-21-30)28(24-26)34-2/h18-20,22,24H,3-17,21,23,25,30H2,1-2H3,(H2,31,32,33)/b22-18+.
What are the key properties of 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[(E)-octadec-1-enyl]urea?
1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[(E)-octadec-1-enyl]urea has a molecular weight of 489.75 g/mol, XLogP of 7.22, 22 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[(E)-octadec-1-enyl]urea is sourced from PubChem (CID 19904771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).