hexyl N-[(N-hexoxycarbonylanilino)methyl]-N-phenylcarbamate

C27H38N2O4 — CID 91468455

IUPAChexyl N-[(N-hexoxycarbonylanilino)methyl]-N-phenylcarbamate
SMILESCCCCCCOC(=O)N(CN(C(=O)OCCCCCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H38N2O4/c1-3-5-7-15-21-32-26(30)28(24-17-11-9-12-18-24)23-29(25-19-13-10-14-20-25)27(31)33-22-16-8-6-4-2/h9-14,17-20H,3-8,15-16,21-23H2,1-2H3
InChIKeyGUTMYEOUZWHCJH-UHFFFAOYSA-N
MW454.61 g/mol
LogP7.39
Rot. Bonds14

About hexyl N-[(N-hexoxycarbonylanilino)methyl]-N-phenylcarbamate

hexyl N-[(N-hexoxycarbonylanilino)methyl]-N-phenylcarbamate (PubChem CID 91468455) has the molecular formula C27H38N2O4 and a molecular weight of 454.61 g/mol. Its IUPAC name is hexyl N-[(N-hexoxycarbonylanilino)methyl]-N-phenylcarbamate.

Molecular Properties

Compound Namehexyl N-[(N-hexoxycarbonylanilino)methyl]-N-phenylcarbamate
PubChem CID91468455
Molecular FormulaC27H38N2O4
Molecular Weight454.61 g/mol
Exact Mass454.28
IUPAC Namehexyl N-[(N-hexoxycarbonylanilino)methyl]-N-phenylcarbamate
SMILESCCCCCCOC(=O)N(CN(C(=O)OCCCCCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H38N2O4/c1-3-5-7-15-21-32-26(30)28(24-17-11-9-12-18-24)23-29(25-19-13-10-14-20-25)27(31)33-22-16-8-6-4-2/h9-14,17-20H,3-8,15-16,21-23H2,1-2H3
InChIKeyGUTMYEOUZWHCJH-UHFFFAOYSA-N
XLogP7.39
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

octyl N-amino-N-phenylcarbamate
CID 174873425
octyl 4-(N-ethylanilino)-4-oxobutanoate
CID 91710998
octyl 2-oxo-2-(N-phenylanilino)acetate
CID 141196230
heptyl 6-(N-ethylanilino)-6-oxohexanoate
CID 91711017
nonyl 2-[ethyl(phenyl)carbamoyl]benzoate
CID 91720156
4-(N-tetradecoxyanilino)benzamide
CID 174322917
pentyl 5-(N-butylanilino)-5-oxopentanoate
CID 91707169
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
octyl(phenyl)carbamic acid
CID 54301990
hexyl benzoate
CID 23235
tetradecyl 4-(N-methylanilino)-4-oxobutanoate
CID 91704094
CID 172820816
CID 172820816

Frequently Asked Questions

What is the IUPAC name of hexyl N-[(N-hexoxycarbonylanilino)methyl]-N-phenylcarbamate?
The IUPAC name of hexyl N-[(N-hexoxycarbonylanilino)methyl]-N-phenylcarbamate (CID 91468455) is hexyl N-[(N-hexoxycarbonylanilino)methyl]-N-phenylcarbamate.
What is the SMILES notation for hexyl N-[(N-hexoxycarbonylanilino)methyl]-N-phenylcarbamate?
The canonical SMILES for hexyl N-[(N-hexoxycarbonylanilino)methyl]-N-phenylcarbamate is CCCCCCOC(=O)N(CN(C(=O)OCCCCCC)c1ccccc1)c1ccccc1.
What is the InChIKey of hexyl N-[(N-hexoxycarbonylanilino)methyl]-N-phenylcarbamate?
The InChIKey is GUTMYEOUZWHCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O4/c1-3-5-7-15-21-32-26(30)28(24-17-11-9-12-18-24)23-29(25-19-13-10-14-20-25)27(31)33-22-16-8-6-4-2/h9-14,17-20H,3-8,15-16,21-23H2,1-2H3.
What are the key properties of hexyl N-[(N-hexoxycarbonylanilino)methyl]-N-phenylcarbamate?
hexyl N-[(N-hexoxycarbonylanilino)methyl]-N-phenylcarbamate has a molecular weight of 454.61 g/mol, XLogP of 7.39, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl N-[(N-hexoxycarbonylanilino)methyl]-N-phenylcarbamate is sourced from PubChem (CID 91468455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).