[2-[[16-[[2-(dimethylcarbamoyloxy)phenyl]methyl-ethylamino]hexadecyl-ethylamino]methyl]phenyl] N,N-dimethylcarbamate

C40H66N4O4 — CID 57129302

IUPAC[2-[[16-[[2-(dimethylcarbamoyloxy)phenyl]methyl-ethylamino]hexadecyl-ethylamino]methyl]phenyl] N,N-dimethylcarbamate
SMILESCCN(CCCCCCCCCCCCCCCCN(CC)Cc1ccccc1OC(=O)N(C)C)Cc1ccccc1OC(=O)N(C)C
InChIInChI=1S/C40H66N4O4/c1-7-43(33-35-27-21-23-29-37(35)47-39(45)41(3)4)31-25-19-17-15-13-11-9-10-12-14-16-18-20-26-32-44(8-2)34-36-28-22-24-30-38(36)48-40(46)42(5)6/h21-24,27-30H,7-20,25-26,31-34H2,1-6H3
InChIKeyUAMGDBVJKZGFDL-UHFFFAOYSA-N
MW666.99 g/mol
LogP9.61
Rot. Bonds25

About [2-[[16-[[2-(dimethylcarbamoyloxy)phenyl]methyl-ethylamino]hexadecyl-ethylamino]methyl]phenyl] N,N-dimethylcarbamate

[2-[[16-[[2-(dimethylcarbamoyloxy)phenyl]methyl-ethylamino]hexadecyl-ethylamino]methyl]phenyl] N,N-dimethylcarbamate (PubChem CID 57129302) has the molecular formula C40H66N4O4 and a molecular weight of 666.99 g/mol. Its IUPAC name is [2-[[16-[[2-(dimethylcarbamoyloxy)phenyl]methyl-ethylamino]hexadecyl-ethylamino]methyl]phenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[2-[[16-[[2-(dimethylcarbamoyloxy)phenyl]methyl-ethylamino]hexadecyl-ethylamino]methyl]phenyl] N,N-dimethylcarbamate
PubChem CID57129302
Molecular FormulaC40H66N4O4
Molecular Weight666.99 g/mol
Exact Mass666.51
IUPAC Name[2-[[16-[[2-(dimethylcarbamoyloxy)phenyl]methyl-ethylamino]hexadecyl-ethylamino]methyl]phenyl] N,N-dimethylcarbamate
SMILESCCN(CCCCCCCCCCCCCCCCN(CC)Cc1ccccc1OC(=O)N(C)C)Cc1ccccc1OC(=O)N(C)C
InChIInChI=1S/C40H66N4O4/c1-7-43(33-35-27-21-23-29-37(35)47-39(45)41(3)4)31-25-19-17-15-13-11-9-10-12-14-16-18-20-26-32-44(8-2)34-36-28-22-24-30-38(36)48-40(46)42(5)6/h21-24,27-30H,7-20,25-26,31-34H2,1-6H3
InChIKeyUAMGDBVJKZGFDL-UHFFFAOYSA-N
XLogP9.61
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.99
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bromomethane;[2-[[10-[[2-(dimethylcarbamoyloxy)phenyl]methyl-ethylamino]decyl-ethylamino]methyl]phenyl] N,N-dimethylcarbamate
CID 70405503
1-(3,4-dimethoxyphenyl)-7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptan-1-one;hydrochloride
CID 19921887
2,5-dichloro-3,6-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
CID 23624875
[2-(dimethylcarbamoyloxy)-3-propylphenyl] N,N-dimethylcarbamate
CID 24836204
3-[[2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid
CID 61011180
methyl N-[2-[ethyl-[(2-methoxyphenyl)methyl]amino]ethyl]carbamate;propane
CID 159616458
3-[[2-(difluoromethoxy)phenyl]methyl-ethylamino]propan-1-ol
CID 115666360
benzyl N-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl]carbamate
CID 23625344
[2-(diethylcarbamoyl)phenyl] N,N-dimethylcarbamate
CID 122517571
[2-[[hexyl(methyl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate
CID 3074951
5-[(2-aminophenyl)methyl-ethylamino]pentan-1-ol
CID 62229041
2-[[3-(diethylamino)propyl-ethylamino]methyl]-6-methoxyphenol
CID 102999106

Frequently Asked Questions

What is the IUPAC name of [2-[[16-[[2-(dimethylcarbamoyloxy)phenyl]methyl-ethylamino]hexadecyl-ethylamino]methyl]phenyl] N,N-dimethylcarbamate?
The IUPAC name of [2-[[16-[[2-(dimethylcarbamoyloxy)phenyl]methyl-ethylamino]hexadecyl-ethylamino]methyl]phenyl] N,N-dimethylcarbamate (CID 57129302) is [2-[[16-[[2-(dimethylcarbamoyloxy)phenyl]methyl-ethylamino]hexadecyl-ethylamino]methyl]phenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [2-[[16-[[2-(dimethylcarbamoyloxy)phenyl]methyl-ethylamino]hexadecyl-ethylamino]methyl]phenyl] N,N-dimethylcarbamate?
The canonical SMILES for [2-[[16-[[2-(dimethylcarbamoyloxy)phenyl]methyl-ethylamino]hexadecyl-ethylamino]methyl]phenyl] N,N-dimethylcarbamate is CCN(CCCCCCCCCCCCCCCCN(CC)Cc1ccccc1OC(=O)N(C)C)Cc1ccccc1OC(=O)N(C)C.
What is the InChIKey of [2-[[16-[[2-(dimethylcarbamoyloxy)phenyl]methyl-ethylamino]hexadecyl-ethylamino]methyl]phenyl] N,N-dimethylcarbamate?
The InChIKey is UAMGDBVJKZGFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H66N4O4/c1-7-43(33-35-27-21-23-29-37(35)47-39(45)41(3)4)31-25-19-17-15-13-11-9-10-12-14-16-18-20-26-32-44(8-2)34-36-28-22-24-30-38(36)48-40(46)42(5)6/h21-24,27-30H,7-20,25-26,31-34H2,1-6H3.
What are the key properties of [2-[[16-[[2-(dimethylcarbamoyloxy)phenyl]methyl-ethylamino]hexadecyl-ethylamino]methyl]phenyl] N,N-dimethylcarbamate?
[2-[[16-[[2-(dimethylcarbamoyloxy)phenyl]methyl-ethylamino]hexadecyl-ethylamino]methyl]phenyl] N,N-dimethylcarbamate has a molecular weight of 666.99 g/mol, XLogP of 9.61, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[16-[[2-(dimethylcarbamoyloxy)phenyl]methyl-ethylamino]hexadecyl-ethylamino]methyl]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 57129302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).