2-[methyl(tetradecyl)amino]ethyl N-[4-[2-[methyl(tetradecyl)amino]ethoxycarbonylamino]phenyl]carbamate

C42H78N4O4 — CID 139952492

IUPAC2-[methyl(tetradecyl)amino]ethyl N-[4-[2-[methyl(tetradecyl)amino]ethoxycarbonylamino]phenyl]carbamate
SMILESCCCCCCCCCCCCCCN(C)CCOC(=O)Nc1ccc(NC(=O)OCCN(C)CCCCCCCCCCCCCC)cc1
InChIInChI=1S/C42H78N4O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-33-45(3)35-37-49-41(47)43-39-29-31-40(32-30-39)44-42(48)50-38-36-46(4)34-28-26-24-22-20-18-16-14-12-10-8-6-2/h29-32H,5-28,33-38H2,1-4H3,(H,43,47)(H,44,48)
InChIKeyKSSPSHJHHZVQQT-UHFFFAOYSA-N
MW703.11 g/mol
LogP12.05
Rot. Bonds34

About 2-[methyl(tetradecyl)amino]ethyl N-[4-[2-[methyl(tetradecyl)amino]ethoxycarbonylamino]phenyl]carbamate

2-[methyl(tetradecyl)amino]ethyl N-[4-[2-[methyl(tetradecyl)amino]ethoxycarbonylamino]phenyl]carbamate (PubChem CID 139952492) has the molecular formula C42H78N4O4 and a molecular weight of 703.11 g/mol. Its IUPAC name is 2-[methyl(tetradecyl)amino]ethyl N-[4-[2-[methyl(tetradecyl)amino]ethoxycarbonylamino]phenyl]carbamate.

Molecular Properties

Compound Name2-[methyl(tetradecyl)amino]ethyl N-[4-[2-[methyl(tetradecyl)amino]ethoxycarbonylamino]phenyl]carbamate
PubChem CID139952492
Molecular FormulaC42H78N4O4
Molecular Weight703.11 g/mol
Exact Mass702.60
IUPAC Name2-[methyl(tetradecyl)amino]ethyl N-[4-[2-[methyl(tetradecyl)amino]ethoxycarbonylamino]phenyl]carbamate
SMILESCCCCCCCCCCCCCCN(C)CCOC(=O)Nc1ccc(NC(=O)OCCN(C)CCCCCCCCCCCCCC)cc1
InChIInChI=1S/C42H78N4O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-33-45(3)35-37-49-41(47)43-39-29-31-40(32-30-39)44-42(48)50-38-36-46(4)34-28-26-24-22-20-18-16-14-12-10-8-6-2/h29-32H,5-28,33-38H2,1-4H3,(H,43,47)(H,44,48)
InChIKeyKSSPSHJHHZVQQT-UHFFFAOYSA-N
XLogP12.05
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.11
LogP ≤ 512.05
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

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
[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
4-[methyl(octyl)amino]butyl N-[3-[4-[methyl(octyl)amino]butoxycarbonylamino]phenyl]carbamate
CID 139953083
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
4-[dodecyl(ethyl)amino]butyl N-[4-[4-[dodecyl(ethyl)amino]butoxycarbonylamino]phenyl]carbamate
CID 139953680
dodecyl N-(4-hydroxyphenyl)carbamate
CID 139715223
decyl N-(4-hydroxyphenyl)carbamate
CID 139715215
[ethyl(hexyl)amino]methyl N-[4-[[ethyl(hexyl)amino]methoxycarbonylamino]phenyl]carbamate
CID 139952883
[methyl(tetradecyl)amino]methyl N-[3-[[methyl(tetradecyl)amino]methoxycarbonylamino]phenyl]carbamate
CID 139952624
2-(diethylamino)ethyl N-(4-hexoxyphenyl)carbamate;hydrochloride
CID 24836482

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(tetradecyl)amino]ethyl N-[4-[2-[methyl(tetradecyl)amino]ethoxycarbonylamino]phenyl]carbamate?
The IUPAC name of 2-[methyl(tetradecyl)amino]ethyl N-[4-[2-[methyl(tetradecyl)amino]ethoxycarbonylamino]phenyl]carbamate (CID 139952492) is 2-[methyl(tetradecyl)amino]ethyl N-[4-[2-[methyl(tetradecyl)amino]ethoxycarbonylamino]phenyl]carbamate.
What is the SMILES notation for 2-[methyl(tetradecyl)amino]ethyl N-[4-[2-[methyl(tetradecyl)amino]ethoxycarbonylamino]phenyl]carbamate?
The canonical SMILES for 2-[methyl(tetradecyl)amino]ethyl N-[4-[2-[methyl(tetradecyl)amino]ethoxycarbonylamino]phenyl]carbamate is CCCCCCCCCCCCCCN(C)CCOC(=O)Nc1ccc(NC(=O)OCCN(C)CCCCCCCCCCCCCC)cc1.
What is the InChIKey of 2-[methyl(tetradecyl)amino]ethyl N-[4-[2-[methyl(tetradecyl)amino]ethoxycarbonylamino]phenyl]carbamate?
The InChIKey is KSSPSHJHHZVQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H78N4O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-33-45(3)35-37-49-41(47)43-39-29-31-40(32-30-39)44-42(48)50-38-36-46(4)34-28-26-24-22-20-18-16-14-12-10-8-6-2/h29-32H,5-28,33-38H2,1-4H3,(H,43,47)(H,44,48).
What are the key properties of 2-[methyl(tetradecyl)amino]ethyl N-[4-[2-[methyl(tetradecyl)amino]ethoxycarbonylamino]phenyl]carbamate?
2-[methyl(tetradecyl)amino]ethyl N-[4-[2-[methyl(tetradecyl)amino]ethoxycarbonylamino]phenyl]carbamate has a molecular weight of 703.11 g/mol, XLogP of 12.05, 34 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(tetradecyl)amino]ethyl N-[4-[2-[methyl(tetradecyl)amino]ethoxycarbonylamino]phenyl]carbamate is sourced from PubChem (CID 139952492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).