[methyl(tetradecyl)amino]methyl N-[3-[[methyl(tetradecyl)amino]methoxycarbonylamino]phenyl]carbamate

C40H74N4O4 — CID 139952624

IUPAC[methyl(tetradecyl)amino]methyl N-[3-[[methyl(tetradecyl)amino]methoxycarbonylamino]phenyl]carbamate
SMILESCCCCCCCCCCCCCCN(C)COC(=O)Nc1cccc(NC(=O)OCN(C)CCCCCCCCCCCCCC)c1
InChIInChI=1S/C40H74N4O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-32-43(3)35-47-39(45)41-37-30-29-31-38(34-37)42-40(46)48-36-44(4)33-28-26-24-22-20-18-16-14-12-10-8-6-2/h29-31,34H,5-28,32-33,35-36H2,1-4H3,(H,41,45)(H,42,46)
InChIKeyYJCTYBDDNZIBLF-UHFFFAOYSA-N
MW675.06 g/mol
LogP11.96
Rot. Bonds32

About [methyl(tetradecyl)amino]methyl N-[3-[[methyl(tetradecyl)amino]methoxycarbonylamino]phenyl]carbamate

[methyl(tetradecyl)amino]methyl N-[3-[[methyl(tetradecyl)amino]methoxycarbonylamino]phenyl]carbamate (PubChem CID 139952624) has the molecular formula C40H74N4O4 and a molecular weight of 675.06 g/mol. Its IUPAC name is [methyl(tetradecyl)amino]methyl N-[3-[[methyl(tetradecyl)amino]methoxycarbonylamino]phenyl]carbamate.

Molecular Properties

Compound Name[methyl(tetradecyl)amino]methyl N-[3-[[methyl(tetradecyl)amino]methoxycarbonylamino]phenyl]carbamate
PubChem CID139952624
Molecular FormulaC40H74N4O4
Molecular Weight675.06 g/mol
Exact Mass674.57
IUPAC Name[methyl(tetradecyl)amino]methyl N-[3-[[methyl(tetradecyl)amino]methoxycarbonylamino]phenyl]carbamate
SMILESCCCCCCCCCCCCCCN(C)COC(=O)Nc1cccc(NC(=O)OCN(C)CCCCCCCCCCCCCC)c1
InChIInChI=1S/C40H74N4O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-32-43(3)35-47-39(45)41-37-30-29-31-38(34-37)42-40(46)48-36-44(4)33-28-26-24-22-20-18-16-14-12-10-8-6-2/h29-31,34H,5-28,32-33,35-36H2,1-4H3,(H,41,45)(H,42,46)
InChIKeyYJCTYBDDNZIBLF-UHFFFAOYSA-N
XLogP11.96
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.06
LogP ≤ 511.96
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(pentyl)amino]methyl N-[3-[[methyl(pentyl)amino]methoxycarbonylamino]phenyl]carbamate
CID 139956557
[methyl(nonyl)amino]methyl N-[4-[[methyl(nonyl)amino]methoxycarbonylamino]phenyl]carbamate
CID 139953248
[methyl(tetradecyl)amino]methyl N-[4-[[methyl(tetradecyl)amino]methoxycarbonylamino]phenyl]carbamate
CID 139953453
4-[methyl(octyl)amino]butyl N-[3-[4-[methyl(octyl)amino]butoxycarbonylamino]phenyl]carbamate
CID 139953083
2-[ethyl(heptyl)amino]ethyl N-[3-[2-[ethyl(heptyl)amino]ethoxycarbonylamino]phenyl]carbamate
CID 139952832
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-[methyl(pentyl)amino]ethyl N-[4-[2-[methyl(pentyl)amino]ethoxycarbonylamino]phenyl]carbamate
CID 139956615
3-[methyl(undecyl)amino]-N-[3-[[3-[3-[methyl(undecyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide
CID 139955149
[ethyl(hexyl)amino]methyl N-[4-[[ethyl(hexyl)amino]methoxycarbonylamino]phenyl]carbamate
CID 139952883
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
4-[methyl(nonyl)amino]-N-[3-[[3-[4-[methyl(nonyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide
CID 139954348

Frequently Asked Questions

What is the IUPAC name of [methyl(tetradecyl)amino]methyl N-[3-[[methyl(tetradecyl)amino]methoxycarbonylamino]phenyl]carbamate?
The IUPAC name of [methyl(tetradecyl)amino]methyl N-[3-[[methyl(tetradecyl)amino]methoxycarbonylamino]phenyl]carbamate (CID 139952624) is [methyl(tetradecyl)amino]methyl N-[3-[[methyl(tetradecyl)amino]methoxycarbonylamino]phenyl]carbamate.
What is the SMILES notation for [methyl(tetradecyl)amino]methyl N-[3-[[methyl(tetradecyl)amino]methoxycarbonylamino]phenyl]carbamate?
The canonical SMILES for [methyl(tetradecyl)amino]methyl N-[3-[[methyl(tetradecyl)amino]methoxycarbonylamino]phenyl]carbamate is CCCCCCCCCCCCCCN(C)COC(=O)Nc1cccc(NC(=O)OCN(C)CCCCCCCCCCCCCC)c1.
What is the InChIKey of [methyl(tetradecyl)amino]methyl N-[3-[[methyl(tetradecyl)amino]methoxycarbonylamino]phenyl]carbamate?
The InChIKey is YJCTYBDDNZIBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H74N4O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-32-43(3)35-47-39(45)41-37-30-29-31-38(34-37)42-40(46)48-36-44(4)33-28-26-24-22-20-18-16-14-12-10-8-6-2/h29-31,34H,5-28,32-33,35-36H2,1-4H3,(H,41,45)(H,42,46).
What are the key properties of [methyl(tetradecyl)amino]methyl N-[3-[[methyl(tetradecyl)amino]methoxycarbonylamino]phenyl]carbamate?
[methyl(tetradecyl)amino]methyl N-[3-[[methyl(tetradecyl)amino]methoxycarbonylamino]phenyl]carbamate has a molecular weight of 675.06 g/mol, XLogP of 11.96, 32 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl(tetradecyl)amino]methyl N-[3-[[methyl(tetradecyl)amino]methoxycarbonylamino]phenyl]carbamate is sourced from PubChem (CID 139952624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).