2-(2-dodecoxyethoxy)ethyl N-[1-[4-(pyridine-2-carbonylamino)phenyl]ethyl]carbamate

C31H47N3O5 — CID 139764701

IUPAC2-(2-dodecoxyethoxy)ethyl N-[1-[4-(pyridine-2-carbonylamino)phenyl]ethyl]carbamate
SMILESCCCCCCCCCCCCOCCOCCOC(=O)NC(C)c1ccc(NC(=O)c2ccccn2)cc1
InChIInChI=1S/C31H47N3O5/c1-3-4-5-6-7-8-9-10-11-14-21-37-22-23-38-24-25-39-31(36)33-26(2)27-16-18-28(19-17-27)34-30(35)29-15-12-13-20-32-29/h12-13,15-20,26H,3-11,14,21-25H2,1-2H3,(H,33,36)(H,34,35)
InChIKeyQWGGSGQBWZRIDF-UHFFFAOYSA-N
MW541.73 g/mol
LogP7.08
Rot. Bonds21

About 2-(2-dodecoxyethoxy)ethyl N-[1-[4-(pyridine-2-carbonylamino)phenyl]ethyl]carbamate

2-(2-dodecoxyethoxy)ethyl N-[1-[4-(pyridine-2-carbonylamino)phenyl]ethyl]carbamate (PubChem CID 139764701) has the molecular formula C31H47N3O5 and a molecular weight of 541.73 g/mol. Its IUPAC name is 2-(2-dodecoxyethoxy)ethyl N-[1-[4-(pyridine-2-carbonylamino)phenyl]ethyl]carbamate.

Molecular Properties

Compound Name2-(2-dodecoxyethoxy)ethyl N-[1-[4-(pyridine-2-carbonylamino)phenyl]ethyl]carbamate
PubChem CID139764701
Molecular FormulaC31H47N3O5
Molecular Weight541.73 g/mol
Exact Mass541.35
IUPAC Name2-(2-dodecoxyethoxy)ethyl N-[1-[4-(pyridine-2-carbonylamino)phenyl]ethyl]carbamate
SMILESCCCCCCCCCCCCOCCOCCOC(=O)NC(C)c1ccc(NC(=O)c2ccccn2)cc1
InChIInChI=1S/C31H47N3O5/c1-3-4-5-6-7-8-9-10-11-14-21-37-22-23-38-24-25-39-31(36)33-26(2)27-16-18-28(19-17-27)34-30(35)29-15-12-13-20-32-29/h12-13,15-20,26H,3-11,14,21-25H2,1-2H3,(H,33,36)(H,34,35)
InChIKeyQWGGSGQBWZRIDF-UHFFFAOYSA-N
XLogP7.08
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.73
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-hexoxyphenyl)pyridine-2-carboxamide
CID 17353110
N-[4-[1-(propylamino)ethyl]phenyl]pyridine-2-carboxamide
CID 43507728
2-[1-[3-bromo-4-(pyridine-2-carbonylamino)phenyl]ethoxycarbonylamino]ethyl N-(4-hexoxyphenyl)carbamate
CID 139764722
propyl 4-(pyridine-2-carbonylamino)benzoate
CID 17353106
butyl N-(1-phenylethyl)carbamate
CID 571821
undecyl 2-[3-(pyridine-2-carbonylamino)anilino]acetate
CID 171978388
N-[4-(1-aminoethyl)phenyl]-2-dodecoxybenzamide
CID 139738647
N-[(1S)-1-(4-methoxyphenyl)ethyl]pyridine-2-carboxamide
CID 39853258
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
butyl N-[1-(4-hydroxyphenyl)ethyl]carbamate
CID 22382006
dodecyl N-phenylcarbamate
CID 521818
N-(4-methoxyphenyl)pyridine-2-carboxamide
CID 821516

Frequently Asked Questions

What is the IUPAC name of 2-(2-dodecoxyethoxy)ethyl N-[1-[4-(pyridine-2-carbonylamino)phenyl]ethyl]carbamate?
The IUPAC name of 2-(2-dodecoxyethoxy)ethyl N-[1-[4-(pyridine-2-carbonylamino)phenyl]ethyl]carbamate (CID 139764701) is 2-(2-dodecoxyethoxy)ethyl N-[1-[4-(pyridine-2-carbonylamino)phenyl]ethyl]carbamate.
What is the SMILES notation for 2-(2-dodecoxyethoxy)ethyl N-[1-[4-(pyridine-2-carbonylamino)phenyl]ethyl]carbamate?
The canonical SMILES for 2-(2-dodecoxyethoxy)ethyl N-[1-[4-(pyridine-2-carbonylamino)phenyl]ethyl]carbamate is CCCCCCCCCCCCOCCOCCOC(=O)NC(C)c1ccc(NC(=O)c2ccccn2)cc1.
What is the InChIKey of 2-(2-dodecoxyethoxy)ethyl N-[1-[4-(pyridine-2-carbonylamino)phenyl]ethyl]carbamate?
The InChIKey is QWGGSGQBWZRIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N3O5/c1-3-4-5-6-7-8-9-10-11-14-21-37-22-23-38-24-25-39-31(36)33-26(2)27-16-18-28(19-17-27)34-30(35)29-15-12-13-20-32-29/h12-13,15-20,26H,3-11,14,21-25H2,1-2H3,(H,33,36)(H,34,35).
What are the key properties of 2-(2-dodecoxyethoxy)ethyl N-[1-[4-(pyridine-2-carbonylamino)phenyl]ethyl]carbamate?
2-(2-dodecoxyethoxy)ethyl N-[1-[4-(pyridine-2-carbonylamino)phenyl]ethyl]carbamate has a molecular weight of 541.73 g/mol, XLogP of 7.08, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-dodecoxyethoxy)ethyl N-[1-[4-(pyridine-2-carbonylamino)phenyl]ethyl]carbamate is sourced from PubChem (CID 139764701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).