azane;2-[(3-benzyl-3-iodoheptadecyl)carbamoyloxy]ethyl 2-methylpropanoate

C31H55IN2O4 — CID 67847435

IUPACazane;2-[(3-benzyl-3-iodoheptadecyl)carbamoyloxy]ethyl 2-methylpropanoate
SMILESCCCCCCCCCCCCCCC(I)(CCNC(=O)OCCOC(=O)C(C)C)Cc1ccccc1.N
InChIInChI=1S/C31H52INO4.H3N/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-31(32,26-28-19-16-15-17-20-28)22-23-33-30(35)37-25-24-36-29(34)27(2)3;/h15-17,19-20,27H,4-14,18,21-26H2,1-3H3,(H,33,35);1H3
InChIKeyYKRMCJTWZRDSHJ-UHFFFAOYSA-N
MW646.70 g/mol
LogP8.97
Rot. Bonds22

About azane;2-[(3-benzyl-3-iodoheptadecyl)carbamoyloxy]ethyl 2-methylpropanoate

azane;2-[(3-benzyl-3-iodoheptadecyl)carbamoyloxy]ethyl 2-methylpropanoate (PubChem CID 67847435) has the molecular formula C31H55IN2O4 and a molecular weight of 646.70 g/mol. Its IUPAC name is azane;2-[(3-benzyl-3-iodoheptadecyl)carbamoyloxy]ethyl 2-methylpropanoate.

Molecular Properties

Compound Nameazane;2-[(3-benzyl-3-iodoheptadecyl)carbamoyloxy]ethyl 2-methylpropanoate
PubChem CID67847435
Molecular FormulaC31H55IN2O4
Molecular Weight646.70 g/mol
Exact Mass646.32
IUPAC Nameazane;2-[(3-benzyl-3-iodoheptadecyl)carbamoyloxy]ethyl 2-methylpropanoate
SMILESCCCCCCCCCCCCCCC(I)(CCNC(=O)OCCOC(=O)C(C)C)Cc1ccccc1.N
InChIInChI=1S/C31H52INO4.H3N/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-31(32,26-28-19-16-15-17-20-28)22-23-33-30(35)37-25-24-36-29(34)27(2)3;/h15-17,19-20,27H,4-14,18,21-26H2,1-3H3,(H,33,35);1H3
InChIKeyYKRMCJTWZRDSHJ-UHFFFAOYSA-N
XLogP8.97
TPSA99.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.70
LogP ≤ 58.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[benzyl(dodecyl)amino]ethylcarbamoyloxy]ethyl 2-methylpropanoate;hydrochloride
CID 173355832
2-[(3-amino-4-benzylheptadecyl)carbamoyloxy]ethyl 2-methylpropanoate
CID 67847440
decyl N-(4-phenylbutyl)carbamate
CID 101211373
butyl N-(5-phenylpentyl)carbamate
CID 69404409
2-[2-[methyl(11-phenylundecyl)amino]ethylcarbamoyloxy]ethyl 2-methylpropanoate
CID 67847457
hexyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 162388160
[3-[2-(2-benzyldecylamino)ethylcarbamoyloxy]-2-hydroxypropyl] 2-methylpropanoate
CID 54504792
heptyl 2-oxo-2-(2-phenylethylamino)acetate
CID 6421927
8-benzylpentadecan-8-ol
CID 13016086
pentyl N-[(2S)-2-hydroxy-2-phenylethyl]carbamate
CID 2057392
2,2-dibenzyltetradecanoic acid
CID 174897332
benzyl N-(8-oxopentadecyl)carbamate
CID 123440218

Frequently Asked Questions

What is the IUPAC name of azane;2-[(3-benzyl-3-iodoheptadecyl)carbamoyloxy]ethyl 2-methylpropanoate?
The IUPAC name of azane;2-[(3-benzyl-3-iodoheptadecyl)carbamoyloxy]ethyl 2-methylpropanoate (CID 67847435) is azane;2-[(3-benzyl-3-iodoheptadecyl)carbamoyloxy]ethyl 2-methylpropanoate.
What is the SMILES notation for azane;2-[(3-benzyl-3-iodoheptadecyl)carbamoyloxy]ethyl 2-methylpropanoate?
The canonical SMILES for azane;2-[(3-benzyl-3-iodoheptadecyl)carbamoyloxy]ethyl 2-methylpropanoate is CCCCCCCCCCCCCCC(I)(CCNC(=O)OCCOC(=O)C(C)C)Cc1ccccc1.N.
What is the InChIKey of azane;2-[(3-benzyl-3-iodoheptadecyl)carbamoyloxy]ethyl 2-methylpropanoate?
The InChIKey is YKRMCJTWZRDSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52INO4.H3N/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-31(32,26-28-19-16-15-17-20-28)22-23-33-30(35)37-25-24-36-29(34)27(2)3;/h15-17,19-20,27H,4-14,18,21-26H2,1-3H3,(H,33,35);1H3.
What are the key properties of azane;2-[(3-benzyl-3-iodoheptadecyl)carbamoyloxy]ethyl 2-methylpropanoate?
azane;2-[(3-benzyl-3-iodoheptadecyl)carbamoyloxy]ethyl 2-methylpropanoate has a molecular weight of 646.70 g/mol, XLogP of 8.97, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-[(3-benzyl-3-iodoheptadecyl)carbamoyloxy]ethyl 2-methylpropanoate is sourced from PubChem (CID 67847435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).