1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-octadec-9-enylurea

C29H51N3O3 — CID 54205535

IUPAC1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-octadec-9-enylurea
SMILESCCCCCCCCC=CCCCCCCCCNC(=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/h10-11,19-20,24H,3-9,12-18,21-23,25,30H2,1-2H3,(H2,31,32,33)
InChIKeyPSFKSMVSTCVTEI-UHFFFAOYSA-N
MW489.75 g/mol
LogP6.87
Rot. Bonds22

About 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-octadec-9-enylurea

1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-octadec-9-enylurea (PubChem CID 54205535) 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-octadec-9-enylurea.

Molecular Properties

Compound Name1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-octadec-9-enylurea
PubChem CID54205535
Molecular FormulaC29H51N3O3
Molecular Weight489.75 g/mol
Exact Mass489.39
IUPAC Name1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-octadec-9-enylurea
SMILESCCCCCCCCC=CCCCCCCCCNC(=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/h10-11,19-20,24H,3-9,12-18,21-23,25,30H2,1-2H3,(H2,31,32,33)
InChIKeyPSFKSMVSTCVTEI-UHFFFAOYSA-N
XLogP6.87
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 ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-[(E)-octadec-1-enyl]urea
CID 19904771
(Z)-N-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]tetradec-9-enamide
CID 67825156
N-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]hexanamide
CID 19904835
1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea
CID 10027004
1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea
CID 44589214
N-[[4-(2-azidoethoxy)-3-methoxyphenyl]methyl]octadec-9-enamide
CID 54514212
N'-[[3,4-bis(octadec-9-enoxy)phenyl]methyl]octane-1,8-diamine;dihydrochloride
CID 131728758
N'-[4-[4-[[3,4-bis(octadec-9-enoxy)phenyl]methylamino]butylamino]butyl]butane-1,4-diamine;tetrahydrochloride
CID 131728761
1-[(3-amino-4-methoxyphenyl)methyl]-3-butylurea
CID 54881405
N'-[(3,4-dimethoxyphenyl)methyl]-N-pentyloxamide
CID 108985865
(Z)-N-[[4-(2-aminoethylsulfanyl)-3-methoxyphenyl]methyl]octadec-9-enamide
CID 67825540
N-[(4-butoxy-3-methoxyphenyl)methyl]hexan-1-amine
CID 54805178

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-octadec-9-enylurea?
The IUPAC name of 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-octadec-9-enylurea (CID 54205535) is 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-octadec-9-enylurea.
What is the SMILES notation for 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-octadec-9-enylurea?
The canonical SMILES for 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-octadec-9-enylurea is CCCCCCCCC=CCCCCCCCCNC(=O)NCc1ccc(OCCN)c(OC)c1.
What is the InChIKey of 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-octadec-9-enylurea?
The InChIKey is PSFKSMVSTCVTEI-UHFFFAOYSA-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/h10-11,19-20,24H,3-9,12-18,21-23,25,30H2,1-2H3,(H2,31,32,33).
What are the key properties of 1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-octadec-9-enylurea?
1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-octadec-9-enylurea has a molecular weight of 489.75 g/mol, XLogP of 6.87, 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-octadec-9-enylurea is sourced from PubChem (CID 54205535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).