N-[[carbamoyl(octadecyl)amino]methyl]-3-[4-(4-hydroxyphenoxy)phenoxy]propanamide

C35H55N3O5 — CID 70019822

IUPACN-[[carbamoyl(octadecyl)amino]methyl]-3-[4-(4-hydroxyphenoxy)phenoxy]propanamide
SMILESCCCCCCCCCCCCCCCCCCN(CNC(=O)CCOc1ccc(Oc2ccc(O)cc2)cc1)C(N)=O
InChIInChI=1S/C35H55N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-38(35(36)41)29-37-34(40)26-28-42-31-22-24-33(25-23-31)43-32-20-18-30(39)19-21-32/h18-25,39H,2-17,26-29H2,1H3,(H2,36,41)(H,37,40)
InChIKeyLNNPNHDTJQZIGR-UHFFFAOYSA-N
MW597.84 g/mol
LogP8.67
Rot. Bonds25

About N-[[carbamoyl(octadecyl)amino]methyl]-3-[4-(4-hydroxyphenoxy)phenoxy]propanamide

N-[[carbamoyl(octadecyl)amino]methyl]-3-[4-(4-hydroxyphenoxy)phenoxy]propanamide (PubChem CID 70019822) has the molecular formula C35H55N3O5 and a molecular weight of 597.84 g/mol. Its IUPAC name is N-[[carbamoyl(octadecyl)amino]methyl]-3-[4-(4-hydroxyphenoxy)phenoxy]propanamide.

Molecular Properties

Compound NameN-[[carbamoyl(octadecyl)amino]methyl]-3-[4-(4-hydroxyphenoxy)phenoxy]propanamide
PubChem CID70019822
Molecular FormulaC35H55N3O5
Molecular Weight597.84 g/mol
Exact Mass597.41
IUPAC NameN-[[carbamoyl(octadecyl)amino]methyl]-3-[4-(4-hydroxyphenoxy)phenoxy]propanamide
SMILESCCCCCCCCCCCCCCCCCCN(CNC(=O)CCOc1ccc(Oc2ccc(O)cc2)cc1)C(N)=O
InChIInChI=1S/C35H55N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-38(35(36)41)29-37-34(40)26-28-42-31-22-24-33(25-23-31)43-32-20-18-30(39)19-21-32/h18-25,39H,2-17,26-29H2,1H3,(H2,36,41)(H,37,40)
InChIKeyLNNPNHDTJQZIGR-UHFFFAOYSA-N
XLogP8.67
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.84
LogP ≤ 58.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[[carbamoyl(octadecyl)amino]methyl]-4-(4-hydroxyphenoxy)benzamide
CID 70017748
3-[4-(4-hydroxyphenoxy)phenoxy]-N-(octadecylcarbamoyl)propanamide
CID 18183886
1-[3-[4-(4-hydroxyphenoxy)phenoxy]propanoylamino]-3-octadecylurea
CID 18183906
N-[[carbamoyl(octadecyl)amino]methyl]-2-(4-hydroxyphenyl)sulfanylacetamide
CID 67644596
3-(4-hydroxyphenoxy)-N-methylpropanamide;octadecanamide
CID 18183865
1-[2-[4-(4-hydroxyphenoxy)phenoxy]ethyl]-3-(octadecylamino)urea
CID 18183899
octadecyl N-[2-(4-hydroxyphenoxy)ethyl]carbamate
CID 18183900
1-docosyl-1-[3-(4-hydroxyphenyl)propyl]urea
CID 70039834
4-octadecoxyphenol
CID 22179059
11-[2-[4-(4-hydroxyphenoxy)phenoxy]ethylcarbamoylamino]-N-methyloctadecanamide
CID 70019817
N-decyl-3-(4-ethylphenoxy)propanamide
CID 108795844
1-(4-decoxyphenyl)-2-(4-hydroxyphenyl)ethane-1,2-dione
CID 101496849

Frequently Asked Questions

What is the IUPAC name of N-[[carbamoyl(octadecyl)amino]methyl]-3-[4-(4-hydroxyphenoxy)phenoxy]propanamide?
The IUPAC name of N-[[carbamoyl(octadecyl)amino]methyl]-3-[4-(4-hydroxyphenoxy)phenoxy]propanamide (CID 70019822) is N-[[carbamoyl(octadecyl)amino]methyl]-3-[4-(4-hydroxyphenoxy)phenoxy]propanamide.
What is the SMILES notation for N-[[carbamoyl(octadecyl)amino]methyl]-3-[4-(4-hydroxyphenoxy)phenoxy]propanamide?
The canonical SMILES for N-[[carbamoyl(octadecyl)amino]methyl]-3-[4-(4-hydroxyphenoxy)phenoxy]propanamide is CCCCCCCCCCCCCCCCCCN(CNC(=O)CCOc1ccc(Oc2ccc(O)cc2)cc1)C(N)=O.
What is the InChIKey of N-[[carbamoyl(octadecyl)amino]methyl]-3-[4-(4-hydroxyphenoxy)phenoxy]propanamide?
The InChIKey is LNNPNHDTJQZIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-38(35(36)41)29-37-34(40)26-28-42-31-22-24-33(25-23-31)43-32-20-18-30(39)19-21-32/h18-25,39H,2-17,26-29H2,1H3,(H2,36,41)(H,37,40).
What are the key properties of N-[[carbamoyl(octadecyl)amino]methyl]-3-[4-(4-hydroxyphenoxy)phenoxy]propanamide?
N-[[carbamoyl(octadecyl)amino]methyl]-3-[4-(4-hydroxyphenoxy)phenoxy]propanamide has a molecular weight of 597.84 g/mol, XLogP of 8.67, 25 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[carbamoyl(octadecyl)amino]methyl]-3-[4-(4-hydroxyphenoxy)phenoxy]propanamide is sourced from PubChem (CID 70019822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).