2-[2-[benzyl(dodecyl)amino]ethylcarbamoyloxy]ethyl 2-methylpropanoate;hydrochloride

C28H49ClN2O4 — CID 173355832

IUPAC2-[2-[benzyl(dodecyl)amino]ethylcarbamoyloxy]ethyl 2-methylpropanoate;hydrochloride
SMILESCCCCCCCCCCCCN(CCNC(=O)OCCOC(=O)C(C)C)Cc1ccccc1.Cl
InChIInChI=1S/C28H48N2O4.ClH/c1-4-5-6-7-8-9-10-11-12-16-20-30(24-26-17-14-13-15-18-26)21-19-29-28(32)34-23-22-33-27(31)25(2)3;/h13-15,17-18,25H,4-12,16,19-24H2,1-3H3,(H,29,32);1H
InChIKeyZXVRAFPYJAGRAG-UHFFFAOYSA-N
MW513.16 g/mol
LogP6.76
Rot. Bonds20

About 2-[2-[benzyl(dodecyl)amino]ethylcarbamoyloxy]ethyl 2-methylpropanoate;hydrochloride

2-[2-[benzyl(dodecyl)amino]ethylcarbamoyloxy]ethyl 2-methylpropanoate;hydrochloride (PubChem CID 173355832) has the molecular formula C28H49ClN2O4 and a molecular weight of 513.16 g/mol. Its IUPAC name is 2-[2-[benzyl(dodecyl)amino]ethylcarbamoyloxy]ethyl 2-methylpropanoate;hydrochloride.

Molecular Properties

Compound Name2-[2-[benzyl(dodecyl)amino]ethylcarbamoyloxy]ethyl 2-methylpropanoate;hydrochloride
PubChem CID173355832
Molecular FormulaC28H49ClN2O4
Molecular Weight513.16 g/mol
Exact Mass512.34
IUPAC Name2-[2-[benzyl(dodecyl)amino]ethylcarbamoyloxy]ethyl 2-methylpropanoate;hydrochloride
SMILESCCCCCCCCCCCCN(CCNC(=O)OCCOC(=O)C(C)C)Cc1ccccc1.Cl
InChIInChI=1S/C28H48N2O4.ClH/c1-4-5-6-7-8-9-10-11-12-16-20-30(24-26-17-14-13-15-18-26)21-19-29-28(32)34-23-22-33-27(31)25(2)3;/h13-15,17-18,25H,4-12,16,19-24H2,1-3H3,(H,29,32);1H
InChIKeyZXVRAFPYJAGRAG-UHFFFAOYSA-N
XLogP6.76
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.16
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[methyl(11-phenylundecyl)amino]ethylcarbamoyloxy]ethyl 2-methylpropanoate
CID 67847457
6-[benzyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate
CID 168891946
2-[(3-amino-4-benzylheptadecyl)carbamoyloxy]ethyl 2-methylpropanoate
CID 67847440
[2-(octadecylcarbamoyl)phenyl]methyl N-[3-(dibenzylamino)propyl]carbamate
CID 70150993
azane;2-[(3-benzyl-3-iodoheptadecyl)carbamoyloxy]ethyl 2-methylpropanoate
CID 67847435
decyl N-(4-phenylbutyl)carbamate
CID 101211373
N,N-dibenzylnonan-1-amine;hydrochloride
CID 173190892
bis[5-[benzyl(hexyl)amino]pentan-2-yl] carbonate
CID 18944409
4-[benzyl-[4-[3-(didecylamino)propanoyloxy]butyl]amino]butyl 3-(didecylamino)propanoate
CID 177012810
butyl N-(5-phenylpentyl)carbamate
CID 69404409
benzyl N-[6-[ethyl(pyridin-4-ylmethyl)amino]hexyl]carbamate
CID 23625663
N-benzyl-N-propylhexan-1-amine
CID 123983090

Frequently Asked Questions

What is the IUPAC name of 2-[2-[benzyl(dodecyl)amino]ethylcarbamoyloxy]ethyl 2-methylpropanoate;hydrochloride?
The IUPAC name of 2-[2-[benzyl(dodecyl)amino]ethylcarbamoyloxy]ethyl 2-methylpropanoate;hydrochloride (CID 173355832) is 2-[2-[benzyl(dodecyl)amino]ethylcarbamoyloxy]ethyl 2-methylpropanoate;hydrochloride.
What is the SMILES notation for 2-[2-[benzyl(dodecyl)amino]ethylcarbamoyloxy]ethyl 2-methylpropanoate;hydrochloride?
The canonical SMILES for 2-[2-[benzyl(dodecyl)amino]ethylcarbamoyloxy]ethyl 2-methylpropanoate;hydrochloride is CCCCCCCCCCCCN(CCNC(=O)OCCOC(=O)C(C)C)Cc1ccccc1.Cl.
What is the InChIKey of 2-[2-[benzyl(dodecyl)amino]ethylcarbamoyloxy]ethyl 2-methylpropanoate;hydrochloride?
The InChIKey is ZXVRAFPYJAGRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N2O4.ClH/c1-4-5-6-7-8-9-10-11-12-16-20-30(24-26-17-14-13-15-18-26)21-19-29-28(32)34-23-22-33-27(31)25(2)3;/h13-15,17-18,25H,4-12,16,19-24H2,1-3H3,(H,29,32);1H.
What are the key properties of 2-[2-[benzyl(dodecyl)amino]ethylcarbamoyloxy]ethyl 2-methylpropanoate;hydrochloride?
2-[2-[benzyl(dodecyl)amino]ethylcarbamoyloxy]ethyl 2-methylpropanoate;hydrochloride has a molecular weight of 513.16 g/mol, XLogP of 6.76, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[benzyl(dodecyl)amino]ethylcarbamoyloxy]ethyl 2-methylpropanoate;hydrochloride is sourced from PubChem (CID 173355832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).