benzyl N-[5-(prop-2-enoylamino)pentyl]carbamate

C16H22N2O3 — CID 71452149

IUPACbenzyl N-[5-(prop-2-enoylamino)pentyl]carbamate
SMILESC=CC(=O)NCCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C16H22N2O3/c1-2-15(19)17-11-7-4-8-12-18-16(20)21-13-14-9-5-3-6-10-14/h2-3,5-6,9-10H,1,4,7-8,11-13H2,(H,17,19)(H,18,20)
InChIKeyVGZCCKMXSWVOGT-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.39
Rot. Bonds9

About benzyl N-[5-(prop-2-enoylamino)pentyl]carbamate

benzyl N-[5-(prop-2-enoylamino)pentyl]carbamate (PubChem CID 71452149) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is benzyl N-[5-(prop-2-enoylamino)pentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-(prop-2-enoylamino)pentyl]carbamate
PubChem CID71452149
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namebenzyl N-[5-(prop-2-enoylamino)pentyl]carbamate
SMILESC=CC(=O)NCCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C16H22N2O3/c1-2-15(19)17-11-7-4-8-12-18-16(20)21-13-14-9-5-3-6-10-14/h2-3,5-6,9-10H,1,4,7-8,11-13H2,(H,17,19)(H,18,20)
InChIKeyVGZCCKMXSWVOGT-UHFFFAOYSA-N
XLogP2.39
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 244143
Benzyl piperazine-1-carboxylate
CID 643495
6-(((Phenylmethoxy)carbonyl)amino)hexanoic acid
CID 74758
Benzyl (2-oxopropyl)carbamate
CID 22747857
benzyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-3-methylbutyl]carbamate
CID 11702208
Benzyl 1-phenylethylcarbamate
CID 9837961
Methyl 2-(2-(((benzyloxy)carbonyl)amino)acetamido)acetate
CID 297850
benzyl N-(2-bromoethyl)carbamate
CID 278694
benzyl N-{[(cyanomethyl)carbamoyl]methyl}carbamate
CID 15567852
Benzyloxycarbonyl-leucyl-leucinal
CID 456427
Z-Ile-Leu-aldehyde
CID 44366908
benzyl N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 71455726

Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-(prop-2-enoylamino)pentyl]carbamate?
The IUPAC name of benzyl N-[5-(prop-2-enoylamino)pentyl]carbamate (CID 71452149) is benzyl N-[5-(prop-2-enoylamino)pentyl]carbamate.
What is the SMILES notation for benzyl N-[5-(prop-2-enoylamino)pentyl]carbamate?
The canonical SMILES for benzyl N-[5-(prop-2-enoylamino)pentyl]carbamate is C=CC(=O)NCCCCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[5-(prop-2-enoylamino)pentyl]carbamate?
The InChIKey is VGZCCKMXSWVOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-2-15(19)17-11-7-4-8-12-18-16(20)21-13-14-9-5-3-6-10-14/h2-3,5-6,9-10H,1,4,7-8,11-13H2,(H,17,19)(H,18,20).
What are the key properties of benzyl N-[5-(prop-2-enoylamino)pentyl]carbamate?
benzyl N-[5-(prop-2-enoylamino)pentyl]carbamate has a molecular weight of 290.36 g/mol, XLogP of 2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-(prop-2-enoylamino)pentyl]carbamate is sourced from PubChem (CID 71452149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).