2-[C-[2-(diethylamino)phenyl]-N-octylcarbonimidoyl]-N,N-diethylaniline

C29H45N3 — CID 22266601

IUPAC2-[C-[2-(diethylamino)phenyl]-N-octylcarbonimidoyl]-N,N-diethylaniline
SMILESCCCCCCCCN=C(c1ccccc1N(CC)CC)c1ccccc1N(CC)CC
InChIInChI=1S/C29H45N3/c1-6-11-12-13-14-19-24-30-29(25-20-15-17-22-27(25)31(7-2)8-3)26-21-16-18-23-28(26)32(9-4)10-5/h15-18,20-23H,6-14,19,24H2,1-5H3
InChIKeyNAYQDTMHTJXZSH-UHFFFAOYSA-N
MW435.70 g/mol
LogP7.58
Rot. Bonds15

About 2-[C-[2-(diethylamino)phenyl]-N-octylcarbonimidoyl]-N,N-diethylaniline

2-[C-[2-(diethylamino)phenyl]-N-octylcarbonimidoyl]-N,N-diethylaniline (PubChem CID 22266601) has the molecular formula C29H45N3 and a molecular weight of 435.70 g/mol. Its IUPAC name is 2-[C-[2-(diethylamino)phenyl]-N-octylcarbonimidoyl]-N,N-diethylaniline.

Molecular Properties

Compound Name2-[C-[2-(diethylamino)phenyl]-N-octylcarbonimidoyl]-N,N-diethylaniline
PubChem CID22266601
Molecular FormulaC29H45N3
Molecular Weight435.70 g/mol
Exact Mass435.36
IUPAC Name2-[C-[2-(diethylamino)phenyl]-N-octylcarbonimidoyl]-N,N-diethylaniline
SMILESCCCCCCCCN=C(c1ccccc1N(CC)CC)c1ccccc1N(CC)CC
InChIInChI=1S/C29H45N3/c1-6-11-12-13-14-19-24-30-29(25-20-15-17-22-27(25)31(7-2)8-3)26-21-16-18-23-28(26)32(9-4)10-5/h15-18,20-23H,6-14,19,24H2,1-5H3
InChIKeyNAYQDTMHTJXZSH-UHFFFAOYSA-N
XLogP7.58
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.70
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

hexyl 2-[2-(diethylamino)phenyl]-2-oxoacetate
CID 175091697
2-(N-decyl-C-methylcarbonimidoyl)phenol
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CID 102417154
N,N-diethyl-2-tetradecylaniline
CID 174968548
N,N-diethyl-2-heptadecylaniline
CID 175210337
N'-decyl-N,N-dimethylbenzenecarboximidamide
CID 525622
tris(N-hexyl-1-phenyl-1-phenylmethanimine);iridium(3+)
CID 59072505
N,N-diethyl-2-octylaniline;hydrobromide
CID 175207974
N,N-diethyl-2-nonadecylaniline;hydrochloride
CID 175368767
N,N-diethyl-2-pentadecylaniline;hydrochloride
CID 174968496
2-[ethyl(propyl)amino]-N'-hydroxybenzenecarboximidamide
CID 43268814
2,2,2-trifluoro-N-octyl-1-phenylethanimine
CID 102263374

Frequently Asked Questions

What is the IUPAC name of 2-[C-[2-(diethylamino)phenyl]-N-octylcarbonimidoyl]-N,N-diethylaniline?
The IUPAC name of 2-[C-[2-(diethylamino)phenyl]-N-octylcarbonimidoyl]-N,N-diethylaniline (CID 22266601) is 2-[C-[2-(diethylamino)phenyl]-N-octylcarbonimidoyl]-N,N-diethylaniline.
What is the SMILES notation for 2-[C-[2-(diethylamino)phenyl]-N-octylcarbonimidoyl]-N,N-diethylaniline?
The canonical SMILES for 2-[C-[2-(diethylamino)phenyl]-N-octylcarbonimidoyl]-N,N-diethylaniline is CCCCCCCCN=C(c1ccccc1N(CC)CC)c1ccccc1N(CC)CC.
What is the InChIKey of 2-[C-[2-(diethylamino)phenyl]-N-octylcarbonimidoyl]-N,N-diethylaniline?
The InChIKey is NAYQDTMHTJXZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N3/c1-6-11-12-13-14-19-24-30-29(25-20-15-17-22-27(25)31(7-2)8-3)26-21-16-18-23-28(26)32(9-4)10-5/h15-18,20-23H,6-14,19,24H2,1-5H3.
What are the key properties of 2-[C-[2-(diethylamino)phenyl]-N-octylcarbonimidoyl]-N,N-diethylaniline?
2-[C-[2-(diethylamino)phenyl]-N-octylcarbonimidoyl]-N,N-diethylaniline has a molecular weight of 435.70 g/mol, XLogP of 7.58, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[C-[2-(diethylamino)phenyl]-N-octylcarbonimidoyl]-N,N-diethylaniline is sourced from PubChem (CID 22266601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).