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

C26H46N4O4 — CID 139952883

IUPAC[ethyl(hexyl)amino]methyl N-[4-[[ethyl(hexyl)amino]methoxycarbonylamino]phenyl]carbamate
SMILESCCCCCCN(CC)COC(=O)Nc1ccc(NC(=O)OCN(CC)CCCCCC)cc1
InChIInChI=1S/C26H46N4O4/c1-5-9-11-13-19-29(7-3)21-33-25(31)27-23-15-17-24(18-16-23)28-26(32)34-22-30(8-4)20-14-12-10-6-2/h15-18H,5-14,19-22H2,1-4H3,(H,27,31)(H,28,32)
InChIKeySLPBHQBGAWGKSX-UHFFFAOYSA-N
MW478.68 g/mol
LogP6.50
Rot. Bonds18

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

[ethyl(hexyl)amino]methyl N-[4-[[ethyl(hexyl)amino]methoxycarbonylamino]phenyl]carbamate (PubChem CID 139952883) has the molecular formula C26H46N4O4 and a molecular weight of 478.68 g/mol. Its IUPAC name is [ethyl(hexyl)amino]methyl N-[4-[[ethyl(hexyl)amino]methoxycarbonylamino]phenyl]carbamate.

Molecular Properties

Compound Name[ethyl(hexyl)amino]methyl N-[4-[[ethyl(hexyl)amino]methoxycarbonylamino]phenyl]carbamate
PubChem CID139952883
Molecular FormulaC26H46N4O4
Molecular Weight478.68 g/mol
Exact Mass478.35
IUPAC Name[ethyl(hexyl)amino]methyl N-[4-[[ethyl(hexyl)amino]methoxycarbonylamino]phenyl]carbamate
SMILESCCCCCCN(CC)COC(=O)Nc1ccc(NC(=O)OCN(CC)CCCCCC)cc1
InChIInChI=1S/C26H46N4O4/c1-5-9-11-13-19-29(7-3)21-33-25(31)27-23-15-17-24(18-16-23)28-26(32)34-22-30(8-4)20-14-12-10-6-2/h15-18H,5-14,19-22H2,1-4H3,(H,27,31)(H,28,32)
InChIKeySLPBHQBGAWGKSX-UHFFFAOYSA-N
XLogP6.50
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.68
LogP ≤ 56.50
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

4-[dodecyl(ethyl)amino]butyl N-[4-[4-[dodecyl(ethyl)amino]butoxycarbonylamino]phenyl]carbamate
CID 139953680
[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
2-[ethyl(heptyl)amino]ethyl N-[3-[2-[ethyl(heptyl)amino]ethoxycarbonylamino]phenyl]carbamate
CID 139952832
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
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
2-(diethylamino)ethyl N-(4-hexoxyphenyl)carbamate;hydrochloride
CID 24836482
bis[[decyl(ethyl)amino]methyl] benzene-1,2-dicarboxylate
CID 139953383
2-[methyl(pentyl)amino]ethyl N-[4-[2-[methyl(pentyl)amino]ethoxycarbonylamino]phenyl]carbamate
CID 139956615
[methyl(tetradecyl)amino]methyl N-[3-[[methyl(tetradecyl)amino]methoxycarbonylamino]phenyl]carbamate
CID 139952624
octyl N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamate
CID 24836459

Frequently Asked Questions

What is the IUPAC name of [ethyl(hexyl)amino]methyl N-[4-[[ethyl(hexyl)amino]methoxycarbonylamino]phenyl]carbamate?
The IUPAC name of [ethyl(hexyl)amino]methyl N-[4-[[ethyl(hexyl)amino]methoxycarbonylamino]phenyl]carbamate (CID 139952883) is [ethyl(hexyl)amino]methyl N-[4-[[ethyl(hexyl)amino]methoxycarbonylamino]phenyl]carbamate.
What is the SMILES notation for [ethyl(hexyl)amino]methyl N-[4-[[ethyl(hexyl)amino]methoxycarbonylamino]phenyl]carbamate?
The canonical SMILES for [ethyl(hexyl)amino]methyl N-[4-[[ethyl(hexyl)amino]methoxycarbonylamino]phenyl]carbamate is CCCCCCN(CC)COC(=O)Nc1ccc(NC(=O)OCN(CC)CCCCCC)cc1.
What is the InChIKey of [ethyl(hexyl)amino]methyl N-[4-[[ethyl(hexyl)amino]methoxycarbonylamino]phenyl]carbamate?
The InChIKey is SLPBHQBGAWGKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N4O4/c1-5-9-11-13-19-29(7-3)21-33-25(31)27-23-15-17-24(18-16-23)28-26(32)34-22-30(8-4)20-14-12-10-6-2/h15-18H,5-14,19-22H2,1-4H3,(H,27,31)(H,28,32).
What are the key properties of [ethyl(hexyl)amino]methyl N-[4-[[ethyl(hexyl)amino]methoxycarbonylamino]phenyl]carbamate?
[ethyl(hexyl)amino]methyl N-[4-[[ethyl(hexyl)amino]methoxycarbonylamino]phenyl]carbamate has a molecular weight of 478.68 g/mol, XLogP of 6.50, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [ethyl(hexyl)amino]methyl N-[4-[[ethyl(hexyl)amino]methoxycarbonylamino]phenyl]carbamate is sourced from PubChem (CID 139952883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).