[methyl(nonyl)amino]methyl N-[4-[[methyl(nonyl)amino]methoxycarbonylamino]phenyl]carbamate

C30H54N4O4 — CID 139953248

IUPAC[methyl(nonyl)amino]methyl N-[4-[[methyl(nonyl)amino]methoxycarbonylamino]phenyl]carbamate
SMILESCCCCCCCCCN(C)COC(=O)Nc1ccc(NC(=O)OCN(C)CCCCCCCCC)cc1
InChIInChI=1S/C30H54N4O4/c1-5-7-9-11-13-15-17-23-33(3)25-37-29(35)31-27-19-21-28(22-20-27)32-30(36)38-26-34(4)24-18-16-14-12-10-8-6-2/h19-22H,5-18,23-26H2,1-4H3,(H,31,35)(H,32,36)
InChIKeyULYAFSTVIUWGJC-UHFFFAOYSA-N
MW534.79 g/mol
LogP8.06
Rot. Bonds22

About [methyl(nonyl)amino]methyl N-[4-[[methyl(nonyl)amino]methoxycarbonylamino]phenyl]carbamate

[methyl(nonyl)amino]methyl N-[4-[[methyl(nonyl)amino]methoxycarbonylamino]phenyl]carbamate (PubChem CID 139953248) has the molecular formula C30H54N4O4 and a molecular weight of 534.79 g/mol. Its IUPAC name is [methyl(nonyl)amino]methyl N-[4-[[methyl(nonyl)amino]methoxycarbonylamino]phenyl]carbamate.

Molecular Properties

Compound Name[methyl(nonyl)amino]methyl N-[4-[[methyl(nonyl)amino]methoxycarbonylamino]phenyl]carbamate
PubChem CID139953248
Molecular FormulaC30H54N4O4
Molecular Weight534.79 g/mol
Exact Mass534.41
IUPAC Name[methyl(nonyl)amino]methyl N-[4-[[methyl(nonyl)amino]methoxycarbonylamino]phenyl]carbamate
SMILESCCCCCCCCCN(C)COC(=O)Nc1ccc(NC(=O)OCN(C)CCCCCCCCC)cc1
InChIInChI=1S/C30H54N4O4/c1-5-7-9-11-13-15-17-23-33(3)25-37-29(35)31-27-19-21-28(22-20-27)32-30(36)38-26-34(4)24-18-16-14-12-10-8-6-2/h19-22H,5-18,23-26H2,1-4H3,(H,31,35)(H,32,36)
InChIKeyULYAFSTVIUWGJC-UHFFFAOYSA-N
XLogP8.06
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.79
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[methyl(tetradecyl)amino]methyl N-[4-[[methyl(tetradecyl)amino]methoxycarbonylamino]phenyl]carbamate
CID 139953453
[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-[decyl(methyl)amino]ethyl N-[4-[2-[decyl(methyl)amino]ethoxycarbonylamino]phenyl]carbamate
CID 139952468
2-[methyl(tetradecyl)amino]ethyl N-[4-[2-[methyl(tetradecyl)amino]ethoxycarbonylamino]phenyl]carbamate
CID 139952492
2-[methyl(pentyl)amino]ethyl N-[4-[2-[methyl(pentyl)amino]ethoxycarbonylamino]phenyl]carbamate
CID 139956615
[ethyl(hexyl)amino]methyl N-[4-[[ethyl(hexyl)amino]methoxycarbonylamino]phenyl]carbamate
CID 139952883
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
4-[dodecyl(ethyl)amino]butyl N-[4-[4-[dodecyl(ethyl)amino]butoxycarbonylamino]phenyl]carbamate
CID 139953680
4-[methyl(octyl)amino]butyl N-[3-[4-[methyl(octyl)amino]butoxycarbonylamino]phenyl]carbamate
CID 139953083
3-[heptyl(methyl)amino]-N-[4-[[4-[3-[heptyl(methyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide
CID 139954498
dodecyl N-(4-hydroxyphenyl)carbamate
CID 139715223

Frequently Asked Questions

What is the IUPAC name of [methyl(nonyl)amino]methyl N-[4-[[methyl(nonyl)amino]methoxycarbonylamino]phenyl]carbamate?
The IUPAC name of [methyl(nonyl)amino]methyl N-[4-[[methyl(nonyl)amino]methoxycarbonylamino]phenyl]carbamate (CID 139953248) is [methyl(nonyl)amino]methyl N-[4-[[methyl(nonyl)amino]methoxycarbonylamino]phenyl]carbamate.
What is the SMILES notation for [methyl(nonyl)amino]methyl N-[4-[[methyl(nonyl)amino]methoxycarbonylamino]phenyl]carbamate?
The canonical SMILES for [methyl(nonyl)amino]methyl N-[4-[[methyl(nonyl)amino]methoxycarbonylamino]phenyl]carbamate is CCCCCCCCCN(C)COC(=O)Nc1ccc(NC(=O)OCN(C)CCCCCCCCC)cc1.
What is the InChIKey of [methyl(nonyl)amino]methyl N-[4-[[methyl(nonyl)amino]methoxycarbonylamino]phenyl]carbamate?
The InChIKey is ULYAFSTVIUWGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54N4O4/c1-5-7-9-11-13-15-17-23-33(3)25-37-29(35)31-27-19-21-28(22-20-27)32-30(36)38-26-34(4)24-18-16-14-12-10-8-6-2/h19-22H,5-18,23-26H2,1-4H3,(H,31,35)(H,32,36).
What are the key properties of [methyl(nonyl)amino]methyl N-[4-[[methyl(nonyl)amino]methoxycarbonylamino]phenyl]carbamate?
[methyl(nonyl)amino]methyl N-[4-[[methyl(nonyl)amino]methoxycarbonylamino]phenyl]carbamate has a molecular weight of 534.79 g/mol, XLogP of 8.06, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl(nonyl)amino]methyl N-[4-[[methyl(nonyl)amino]methoxycarbonylamino]phenyl]carbamate is sourced from PubChem (CID 139953248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).