benzyl N-[methyl(6-oxoheptanoyl)amino]carbamate

C16H22N2O4 — CID 166334227

IUPACbenzyl N-[methyl(6-oxoheptanoyl)amino]carbamate
SMILESCC(=O)CCCCC(=O)N(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H22N2O4/c1-13(19)8-6-7-11-15(20)18(2)17-16(21)22-12-14-9-4-3-5-10-14/h3-5,9-10H,6-8,11-12H2,1-2H3,(H,17,21)
InChIKeyYCZIBBRTBAAMNV-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.44
Rot. Bonds7

About benzyl N-[methyl(6-oxoheptanoyl)amino]carbamate

benzyl N-[methyl(6-oxoheptanoyl)amino]carbamate (PubChem CID 166334227) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is benzyl N-[methyl(6-oxoheptanoyl)amino]carbamate.

Molecular Properties

Compound Namebenzyl N-[methyl(6-oxoheptanoyl)amino]carbamate
PubChem CID166334227
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Namebenzyl N-[methyl(6-oxoheptanoyl)amino]carbamate
SMILESCC(=O)CCCCC(=O)N(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H22N2O4/c1-13(19)8-6-7-11-15(20)18(2)17-16(21)22-12-14-9-4-3-5-10-14/h3-5,9-10H,6-8,11-12H2,1-2H3,(H,17,21)
InChIKeyYCZIBBRTBAAMNV-UHFFFAOYSA-N
XLogP2.44
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(6-oxoheptyl)carbamate
CID 58434506
benzyl 12-oxotridecanoate
CID 21035822
benzyl N-[methyl(propyl)amino]carbamate
CID 138546931
benzyl N-[11-[methoxy(methyl)amino]-11-oxoundecyl]carbamate
CID 59544023
benzyl N-(N-phenylanilino)carbamate
CID 71360694
benzyl N-[[(2S)-3-oxo-1-phenylbutan-2-yl]-(3-phenylpropanoyl)amino]carbamate
CID 139683849
benzyl N-[1-(3-oxobutyl)cyclopentyl]carbamate
CID 59454089
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
benzyl N-[(2S)-1-hydroxy-5-oxohexan-2-yl]carbamate
CID 66600444
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl acetate;carbamic acid
CID 159542161
benzyl 5-(dimethylamino)pentanoate
CID 66632292

Frequently Asked Questions

What is the IUPAC name of benzyl N-[methyl(6-oxoheptanoyl)amino]carbamate?
The IUPAC name of benzyl N-[methyl(6-oxoheptanoyl)amino]carbamate (CID 166334227) is benzyl N-[methyl(6-oxoheptanoyl)amino]carbamate.
What is the SMILES notation for benzyl N-[methyl(6-oxoheptanoyl)amino]carbamate?
The canonical SMILES for benzyl N-[methyl(6-oxoheptanoyl)amino]carbamate is CC(=O)CCCCC(=O)N(C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[methyl(6-oxoheptanoyl)amino]carbamate?
The InChIKey is YCZIBBRTBAAMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-13(19)8-6-7-11-15(20)18(2)17-16(21)22-12-14-9-4-3-5-10-14/h3-5,9-10H,6-8,11-12H2,1-2H3,(H,17,21).
What are the key properties of benzyl N-[methyl(6-oxoheptanoyl)amino]carbamate?
benzyl N-[methyl(6-oxoheptanoyl)amino]carbamate has a molecular weight of 306.36 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[methyl(6-oxoheptanoyl)amino]carbamate is sourced from PubChem (CID 166334227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).