4-[methyl(octyl)amino]butyl N-[3-[4-[methyl(octyl)amino]butoxycarbonylamino]phenyl]carbamate

C34H62N4O4 — CID 139953083

IUPAC4-[methyl(octyl)amino]butyl N-[3-[4-[methyl(octyl)amino]butoxycarbonylamino]phenyl]carbamate
SMILESCCCCCCCCN(C)CCCCOC(=O)Nc1cccc(NC(=O)OCCCCN(C)CCCCCCCC)c1
InChIInChI=1S/C34H62N4O4/c1-5-7-9-11-13-15-24-37(3)26-17-19-28-41-33(39)35-31-22-21-23-32(30-31)36-34(40)42-29-20-18-27-38(4)25-16-14-12-10-8-6-2/h21-23,30H,5-20,24-29H2,1-4H3,(H,35,39)(H,36,40)
InChIKeyXJUJBCDBEKPKCT-UHFFFAOYSA-N
MW590.89 g/mol
LogP8.93
Rot. Bonds26

About 4-[methyl(octyl)amino]butyl N-[3-[4-[methyl(octyl)amino]butoxycarbonylamino]phenyl]carbamate

4-[methyl(octyl)amino]butyl N-[3-[4-[methyl(octyl)amino]butoxycarbonylamino]phenyl]carbamate (PubChem CID 139953083) has the molecular formula C34H62N4O4 and a molecular weight of 590.89 g/mol. Its IUPAC name is 4-[methyl(octyl)amino]butyl N-[3-[4-[methyl(octyl)amino]butoxycarbonylamino]phenyl]carbamate.

Molecular Properties

Compound Name4-[methyl(octyl)amino]butyl N-[3-[4-[methyl(octyl)amino]butoxycarbonylamino]phenyl]carbamate
PubChem CID139953083
Molecular FormulaC34H62N4O4
Molecular Weight590.89 g/mol
Exact Mass590.48
IUPAC Name4-[methyl(octyl)amino]butyl N-[3-[4-[methyl(octyl)amino]butoxycarbonylamino]phenyl]carbamate
SMILESCCCCCCCCN(C)CCCCOC(=O)Nc1cccc(NC(=O)OCCCCN(C)CCCCCCCC)c1
InChIInChI=1S/C34H62N4O4/c1-5-7-9-11-13-15-24-37(3)26-17-19-28-41-33(39)35-31-22-21-23-32(30-31)36-34(40)42-29-20-18-27-38(4)25-16-14-12-10-8-6-2/h21-23,30H,5-20,24-29H2,1-4H3,(H,35,39)(H,36,40)
InChIKeyXJUJBCDBEKPKCT-UHFFFAOYSA-N
XLogP8.93
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.89
LogP ≤ 58.93
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

[methyl(tetradecyl)amino]methyl N-[3-[[methyl(tetradecyl)amino]methoxycarbonylamino]phenyl]carbamate
CID 139952624
[methyl(pentyl)amino]methyl N-[3-[[methyl(pentyl)amino]methoxycarbonylamino]phenyl]carbamate
CID 139956557
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
2-[ethyl(heptyl)amino]ethyl N-[3-[2-[ethyl(heptyl)amino]ethoxycarbonylamino]phenyl]carbamate
CID 139952832
2-[methyl(pentyl)amino]ethyl N-[4-[2-[methyl(pentyl)amino]ethoxycarbonylamino]phenyl]carbamate
CID 139956615
dodecyl N-phenylcarbamate
CID 521818
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
4-[dodecyl(ethyl)amino]butyl N-[4-[4-[dodecyl(ethyl)amino]butoxycarbonylamino]phenyl]carbamate
CID 139953680
3-(butoxycarbonylamino)benzoic acid
CID 70253445
[methyl(tetradecyl)amino]methyl N-[4-[[methyl(tetradecyl)amino]methoxycarbonylamino]phenyl]carbamate
CID 139953453
[methyl(nonyl)amino]methyl N-[4-[[methyl(nonyl)amino]methoxycarbonylamino]phenyl]carbamate
CID 139953248

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(octyl)amino]butyl N-[3-[4-[methyl(octyl)amino]butoxycarbonylamino]phenyl]carbamate?
The IUPAC name of 4-[methyl(octyl)amino]butyl N-[3-[4-[methyl(octyl)amino]butoxycarbonylamino]phenyl]carbamate (CID 139953083) is 4-[methyl(octyl)amino]butyl N-[3-[4-[methyl(octyl)amino]butoxycarbonylamino]phenyl]carbamate.
What is the SMILES notation for 4-[methyl(octyl)amino]butyl N-[3-[4-[methyl(octyl)amino]butoxycarbonylamino]phenyl]carbamate?
The canonical SMILES for 4-[methyl(octyl)amino]butyl N-[3-[4-[methyl(octyl)amino]butoxycarbonylamino]phenyl]carbamate is CCCCCCCCN(C)CCCCOC(=O)Nc1cccc(NC(=O)OCCCCN(C)CCCCCCCC)c1.
What is the InChIKey of 4-[methyl(octyl)amino]butyl N-[3-[4-[methyl(octyl)amino]butoxycarbonylamino]phenyl]carbamate?
The InChIKey is XJUJBCDBEKPKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62N4O4/c1-5-7-9-11-13-15-24-37(3)26-17-19-28-41-33(39)35-31-22-21-23-32(30-31)36-34(40)42-29-20-18-27-38(4)25-16-14-12-10-8-6-2/h21-23,30H,5-20,24-29H2,1-4H3,(H,35,39)(H,36,40).
What are the key properties of 4-[methyl(octyl)amino]butyl N-[3-[4-[methyl(octyl)amino]butoxycarbonylamino]phenyl]carbamate?
4-[methyl(octyl)amino]butyl N-[3-[4-[methyl(octyl)amino]butoxycarbonylamino]phenyl]carbamate has a molecular weight of 590.89 g/mol, XLogP of 8.93, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(octyl)amino]butyl N-[3-[4-[methyl(octyl)amino]butoxycarbonylamino]phenyl]carbamate is sourced from PubChem (CID 139953083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).