[4-cyano-2-(octadecylcarbamoyl)phenyl]methyl N-[5-(dimethylamino)pentyl]carbamate

C35H60N4O3 — CID 23299345

IUPAC[4-cyano-2-(octadecylcarbamoyl)phenyl]methyl N-[5-(dimethylamino)pentyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1cc(C#N)ccc1COC(=O)NCCCCCN(C)C
InChIInChI=1S/C35H60N4O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-37-34(40)33-28-31(29-36)23-24-32(33)30-42-35(41)38-26-21-19-22-27-39(2)3/h23-24,28H,4-22,25-27,30H2,1-3H3,(H,37,40)(H,38,41)
InChIKeySOXFBFZNKJKKSH-UHFFFAOYSA-N
MW584.89 g/mol
LogP8.51
Rot. Bonds26

About [4-cyano-2-(octadecylcarbamoyl)phenyl]methyl N-[5-(dimethylamino)pentyl]carbamate

[4-cyano-2-(octadecylcarbamoyl)phenyl]methyl N-[5-(dimethylamino)pentyl]carbamate (PubChem CID 23299345) has the molecular formula C35H60N4O3 and a molecular weight of 584.89 g/mol. Its IUPAC name is [4-cyano-2-(octadecylcarbamoyl)phenyl]methyl N-[5-(dimethylamino)pentyl]carbamate.

Molecular Properties

Compound Name[4-cyano-2-(octadecylcarbamoyl)phenyl]methyl N-[5-(dimethylamino)pentyl]carbamate
PubChem CID23299345
Molecular FormulaC35H60N4O3
Molecular Weight584.89 g/mol
Exact Mass584.47
IUPAC Name[4-cyano-2-(octadecylcarbamoyl)phenyl]methyl N-[5-(dimethylamino)pentyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1cc(C#N)ccc1COC(=O)NCCCCCN(C)C
InChIInChI=1S/C35H60N4O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-37-34(40)33-28-31(29-36)23-24-32(33)30-42-35(41)38-26-21-19-22-27-39(2)3/h23-24,28H,4-22,25-27,30H2,1-3H3,(H,37,40)(H,38,41)
InChIKeySOXFBFZNKJKKSH-UHFFFAOYSA-N
XLogP8.51
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.89
LogP ≤ 58.51
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

[2-(octadecylcarbamoyl)phenyl]methyl N-(2-aminoethyl)carbamate
CID 23299368
[2-(octadecylcarbamoyl)phenyl]methyl N-[3-(dibenzylamino)propyl]carbamate
CID 70150993
4-cyano-N-decylbenzamide
CID 14179073
5-cyano-2-(cyclopentylamino)-N-hexylbenzamide
CID 70067191
4,6-bis(hexylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 156689040
2-(4-cyanophenoxy)-N-hexylacetamide
CID 9012992
tert-butyl 2-(tert-butylcarbamoyloxymethyl)-5-cyanobenzoate
CID 176722790
3-N-[2-(dimethylamino)ethyl]-1-N-pentylbenzene-1,3-dicarboxamide
CID 109053176
1-N,3-N,6-N,8-N-tetra(tetradecyl)pyrene-1,3,6,8-tetracarboxamide
CID 102360189
5-amino-2-(dimethylamino)-N-hexylbenzamide
CID 61112107
2-amino-3-bromo-N-[4-(dimethylamino)butyl]benzamide
CID 110451091
N-hexyl-2,4,5-trimethoxybenzamide
CID 32646107

Frequently Asked Questions

What is the IUPAC name of [4-cyano-2-(octadecylcarbamoyl)phenyl]methyl N-[5-(dimethylamino)pentyl]carbamate?
The IUPAC name of [4-cyano-2-(octadecylcarbamoyl)phenyl]methyl N-[5-(dimethylamino)pentyl]carbamate (CID 23299345) is [4-cyano-2-(octadecylcarbamoyl)phenyl]methyl N-[5-(dimethylamino)pentyl]carbamate.
What is the SMILES notation for [4-cyano-2-(octadecylcarbamoyl)phenyl]methyl N-[5-(dimethylamino)pentyl]carbamate?
The canonical SMILES for [4-cyano-2-(octadecylcarbamoyl)phenyl]methyl N-[5-(dimethylamino)pentyl]carbamate is CCCCCCCCCCCCCCCCCCNC(=O)c1cc(C#N)ccc1COC(=O)NCCCCCN(C)C.
What is the InChIKey of [4-cyano-2-(octadecylcarbamoyl)phenyl]methyl N-[5-(dimethylamino)pentyl]carbamate?
The InChIKey is SOXFBFZNKJKKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H60N4O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-37-34(40)33-28-31(29-36)23-24-32(33)30-42-35(41)38-26-21-19-22-27-39(2)3/h23-24,28H,4-22,25-27,30H2,1-3H3,(H,37,40)(H,38,41).
What are the key properties of [4-cyano-2-(octadecylcarbamoyl)phenyl]methyl N-[5-(dimethylamino)pentyl]carbamate?
[4-cyano-2-(octadecylcarbamoyl)phenyl]methyl N-[5-(dimethylamino)pentyl]carbamate has a molecular weight of 584.89 g/mol, XLogP of 8.51, 26 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyano-2-(octadecylcarbamoyl)phenyl]methyl N-[5-(dimethylamino)pentyl]carbamate is sourced from PubChem (CID 23299345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).