benzyl N-[[1-(2-chloroacetyl)-4-methylazepan-4-yl]methyl]carbamate

C18H25ClN2O3 — CID 156713828

IUPACbenzyl N-[[1-(2-chloroacetyl)-4-methylazepan-4-yl]methyl]carbamate
SMILESCC1(CNC(=O)OCc2ccccc2)CCCN(C(=O)CCl)CC1
InChIInChI=1S/C18H25ClN2O3/c1-18(8-5-10-21(11-9-18)16(22)12-19)14-20-17(23)24-13-15-6-3-2-4-7-15/h2-4,6-7H,5,8-14H2,1H3,(H,20,23)
InChIKeyGDNRULQPAFILDZ-UHFFFAOYSA-N
MW352.86 g/mol
LogP3.17
Rot. Bonds5

About benzyl N-[[1-(2-chloroacetyl)-4-methylazepan-4-yl]methyl]carbamate

benzyl N-[[1-(2-chloroacetyl)-4-methylazepan-4-yl]methyl]carbamate (PubChem CID 156713828) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is benzyl N-[[1-(2-chloroacetyl)-4-methylazepan-4-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[1-(2-chloroacetyl)-4-methylazepan-4-yl]methyl]carbamate
PubChem CID156713828
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Namebenzyl N-[[1-(2-chloroacetyl)-4-methylazepan-4-yl]methyl]carbamate
SMILESCC1(CNC(=O)OCc2ccccc2)CCCN(C(=O)CCl)CC1
InChIInChI=1S/C18H25ClN2O3/c1-18(8-5-10-21(11-9-18)16(22)12-19)14-20-17(23)24-13-15-6-3-2-4-7-15/h2-4,6-7H,5,8-14H2,1H3,(H,20,23)
InChIKeyGDNRULQPAFILDZ-UHFFFAOYSA-N
XLogP3.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[1-(2-chloroacetyl)azepan-4-yl]carbamate
CID 156713841
benzyl N-[(1-aminocycloheptyl)methyl]carbamate
CID 66523425
benzyl (3R)-3-amino-3-methylpiperidine-1-carboxylate;hydrochloride
CID 119081423
benzyl N-[[1-(2-chloroacetyl)cyclohexyl]methyl]carbamate
CID 104701740
benzyl 4-[[(4-hydroxybenzoyl)amino]methyl]-4-methylpiperidine-1-carboxylate
CID 58933831
benzyl N-[(3-amino-1-methylcyclobutyl)methyl]carbamate
CID 135396711
benzyl N-[(3-methylazetidin-3-yl)methyl]carbamate;hydrochloride
CID 131638009
2-methyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 76746304
benzyl N-[(3S)-1-(2-chloroacetyl)piperidin-3-yl]carbamate
CID 66566590
[1-(2-chloroacetyl)-4-methylazepan-4-yl]methyl carbamate
CID 175316865
1-(phenylmethoxycarbonylaminomethyl)cyclopentane-1-carboxylic acid
CID 69223765
benzyl N-[(2S)-1-oxo-1-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]propan-2-yl]carbamate
CID 18157233

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[1-(2-chloroacetyl)-4-methylazepan-4-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[1-(2-chloroacetyl)-4-methylazepan-4-yl]methyl]carbamate (CID 156713828) is benzyl N-[[1-(2-chloroacetyl)-4-methylazepan-4-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[1-(2-chloroacetyl)-4-methylazepan-4-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[1-(2-chloroacetyl)-4-methylazepan-4-yl]methyl]carbamate is CC1(CNC(=O)OCc2ccccc2)CCCN(C(=O)CCl)CC1.
What is the InChIKey of benzyl N-[[1-(2-chloroacetyl)-4-methylazepan-4-yl]methyl]carbamate?
The InChIKey is GDNRULQPAFILDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O3/c1-18(8-5-10-21(11-9-18)16(22)12-19)14-20-17(23)24-13-15-6-3-2-4-7-15/h2-4,6-7H,5,8-14H2,1H3,(H,20,23).
What are the key properties of benzyl N-[[1-(2-chloroacetyl)-4-methylazepan-4-yl]methyl]carbamate?
benzyl N-[[1-(2-chloroacetyl)-4-methylazepan-4-yl]methyl]carbamate has a molecular weight of 352.86 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[1-(2-chloroacetyl)-4-methylazepan-4-yl]methyl]carbamate is sourced from PubChem (CID 156713828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).