4-[dodecyl(ethyl)amino]butyl N-[4-[4-[dodecyl(ethyl)amino]butoxycarbonylamino]phenyl]carbamate

C44H82N4O4 — CID 139953680

IUPAC4-[dodecyl(ethyl)amino]butyl N-[4-[4-[dodecyl(ethyl)amino]butoxycarbonylamino]phenyl]carbamate
SMILESCCCCCCCCCCCCN(CC)CCCCOC(=O)Nc1ccc(NC(=O)OCCCCN(CC)CCCCCCCCCCCC)cc1
InChIInChI=1S/C44H82N4O4/c1-5-9-11-13-15-17-19-21-23-25-35-47(7-3)37-27-29-39-51-43(49)45-41-31-33-42(34-32-41)46-44(50)52-40-30-28-38-48(8-4)36-26-24-22-20-18-16-14-12-10-6-2/h31-34H,5-30,35-40H2,1-4H3,(H,45,49)(H,46,50)
InChIKeyFXIHILWBRFYZRP-UHFFFAOYSA-N
MW731.16 g/mol
LogP12.83
Rot. Bonds36

About 4-[dodecyl(ethyl)amino]butyl N-[4-[4-[dodecyl(ethyl)amino]butoxycarbonylamino]phenyl]carbamate

4-[dodecyl(ethyl)amino]butyl N-[4-[4-[dodecyl(ethyl)amino]butoxycarbonylamino]phenyl]carbamate (PubChem CID 139953680) has the molecular formula C44H82N4O4 and a molecular weight of 731.16 g/mol. Its IUPAC name is 4-[dodecyl(ethyl)amino]butyl N-[4-[4-[dodecyl(ethyl)amino]butoxycarbonylamino]phenyl]carbamate.

Molecular Properties

Compound Name4-[dodecyl(ethyl)amino]butyl N-[4-[4-[dodecyl(ethyl)amino]butoxycarbonylamino]phenyl]carbamate
PubChem CID139953680
Molecular FormulaC44H82N4O4
Molecular Weight731.16 g/mol
Exact Mass730.63
IUPAC Name4-[dodecyl(ethyl)amino]butyl N-[4-[4-[dodecyl(ethyl)amino]butoxycarbonylamino]phenyl]carbamate
SMILESCCCCCCCCCCCCN(CC)CCCCOC(=O)Nc1ccc(NC(=O)OCCCCN(CC)CCCCCCCCCCCC)cc1
InChIInChI=1S/C44H82N4O4/c1-5-9-11-13-15-17-19-21-23-25-35-47(7-3)37-27-29-39-51-43(49)45-41-31-33-42(34-32-41)46-44(50)52-40-30-28-38-48(8-4)36-26-24-22-20-18-16-14-12-10-6-2/h31-34H,5-30,35-40H2,1-4H3,(H,45,49)(H,46,50)
InChIKeyFXIHILWBRFYZRP-UHFFFAOYSA-N
XLogP12.83
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.16
LogP ≤ 512.83
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

dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
[ethyl(hexyl)amino]methyl N-[4-[[ethyl(hexyl)amino]methoxycarbonylamino]phenyl]carbamate
CID 139952883
2-[ethyl(heptyl)amino]ethyl N-[3-[2-[ethyl(heptyl)amino]ethoxycarbonylamino]phenyl]carbamate
CID 139952832
2-(diethylamino)ethyl N-(4-hexoxyphenyl)carbamate;hydrochloride
CID 24836482
octyl N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamate
CID 24836459
dodecyl N-(4-hydroxyphenyl)carbamate
CID 139715223
decyl N-(4-hydroxyphenyl)carbamate
CID 139715215
2-[methyl(tetradecyl)amino]ethyl N-[4-[2-[methyl(tetradecyl)amino]ethoxycarbonylamino]phenyl]carbamate
CID 139952492
2-[decyl(methyl)amino]ethyl N-[4-[2-[decyl(methyl)amino]ethoxycarbonylamino]phenyl]carbamate
CID 139952468
dodecyl N-phenylcarbamate
CID 521818
hexadecyl N-(4-methoxyphenyl)carbamate
CID 46229876
2-[methyl(pentyl)amino]ethyl N-[4-[2-[methyl(pentyl)amino]ethoxycarbonylamino]phenyl]carbamate
CID 139956615

Frequently Asked Questions

What is the IUPAC name of 4-[dodecyl(ethyl)amino]butyl N-[4-[4-[dodecyl(ethyl)amino]butoxycarbonylamino]phenyl]carbamate?
The IUPAC name of 4-[dodecyl(ethyl)amino]butyl N-[4-[4-[dodecyl(ethyl)amino]butoxycarbonylamino]phenyl]carbamate (CID 139953680) is 4-[dodecyl(ethyl)amino]butyl N-[4-[4-[dodecyl(ethyl)amino]butoxycarbonylamino]phenyl]carbamate.
What is the SMILES notation for 4-[dodecyl(ethyl)amino]butyl N-[4-[4-[dodecyl(ethyl)amino]butoxycarbonylamino]phenyl]carbamate?
The canonical SMILES for 4-[dodecyl(ethyl)amino]butyl N-[4-[4-[dodecyl(ethyl)amino]butoxycarbonylamino]phenyl]carbamate is CCCCCCCCCCCCN(CC)CCCCOC(=O)Nc1ccc(NC(=O)OCCCCN(CC)CCCCCCCCCCCC)cc1.
What is the InChIKey of 4-[dodecyl(ethyl)amino]butyl N-[4-[4-[dodecyl(ethyl)amino]butoxycarbonylamino]phenyl]carbamate?
The InChIKey is FXIHILWBRFYZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H82N4O4/c1-5-9-11-13-15-17-19-21-23-25-35-47(7-3)37-27-29-39-51-43(49)45-41-31-33-42(34-32-41)46-44(50)52-40-30-28-38-48(8-4)36-26-24-22-20-18-16-14-12-10-6-2/h31-34H,5-30,35-40H2,1-4H3,(H,45,49)(H,46,50).
What are the key properties of 4-[dodecyl(ethyl)amino]butyl N-[4-[4-[dodecyl(ethyl)amino]butoxycarbonylamino]phenyl]carbamate?
4-[dodecyl(ethyl)amino]butyl N-[4-[4-[dodecyl(ethyl)amino]butoxycarbonylamino]phenyl]carbamate has a molecular weight of 731.16 g/mol, XLogP of 12.83, 36 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dodecyl(ethyl)amino]butyl N-[4-[4-[dodecyl(ethyl)amino]butoxycarbonylamino]phenyl]carbamate is sourced from PubChem (CID 139953680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).