benzyl N-[1-(prop-2-enylamino)pent-4-en-2-yl]carbamate

C16H22N2O2 — CID 155622758

IUPACbenzyl N-[1-(prop-2-enylamino)pent-4-en-2-yl]carbamate
SMILESC=CCNCC(CC=C)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H22N2O2/c1-3-8-15(12-17-11-4-2)18-16(19)20-13-14-9-6-5-7-10-14/h3-7,9-10,15,17H,1-2,8,11-13H2,(H,18,19)
InChIKeyKWNGHDYGVVRGPO-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.63
Rot. Bonds9

About benzyl N-[1-(prop-2-enylamino)pent-4-en-2-yl]carbamate

benzyl N-[1-(prop-2-enylamino)pent-4-en-2-yl]carbamate (PubChem CID 155622758) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is benzyl N-[1-(prop-2-enylamino)pent-4-en-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(prop-2-enylamino)pent-4-en-2-yl]carbamate
PubChem CID155622758
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Namebenzyl N-[1-(prop-2-enylamino)pent-4-en-2-yl]carbamate
SMILESC=CCNCC(CC=C)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H22N2O2/c1-3-8-15(12-17-11-4-2)18-16(19)20-13-14-9-6-5-7-10-14/h3-7,9-10,15,17H,1-2,8,11-13H2,(H,18,19)
InChIKeyKWNGHDYGVVRGPO-UHFFFAOYSA-N
XLogP2.63
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(1-phenylhex-5-en-3-yl)carbamate
CID 11120434
benzyl N-(1-cyclohexylpent-4-en-2-yl)carbamate
CID 11109408
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610
benzyl N-undec-1-en-4-ylcarbamate
CID 10924709
benzyl N-[(2S,3S)-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate
CID 10087705
benzyl N-[(2R)-1-oxo-1-phenylpent-4-en-2-yl]carbamate
CID 86614018
benzyl N-[(2R)-1-oxo-3-phenyl-1-(prop-2-enylamino)propan-2-yl]carbamate
CID 18638334
(2S,3R)-2-(phenylmethoxycarbonylamino)-3-prop-2-enylbutanedioic acid
CID 10638414
benzyl N-[1-(benzylamino)-3-hydroxypropan-2-yl]carbamate
CID 10380925
benzyl N-(6-methyl-5-oxohept-1-en-4-yl)carbamate
CID 10956741
benzyl N-[(4R,5S)-5-hydroxy-2-methyloct-7-en-4-yl]carbamate
CID 10913307
benzyl N-[1-amino-1,3-dioxo-3-(prop-2-enylamino)propan-2-yl]carbamate
CID 70609159

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(prop-2-enylamino)pent-4-en-2-yl]carbamate?
The IUPAC name of benzyl N-[1-(prop-2-enylamino)pent-4-en-2-yl]carbamate (CID 155622758) is benzyl N-[1-(prop-2-enylamino)pent-4-en-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(prop-2-enylamino)pent-4-en-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-(prop-2-enylamino)pent-4-en-2-yl]carbamate is C=CCNCC(CC=C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-(prop-2-enylamino)pent-4-en-2-yl]carbamate?
The InChIKey is KWNGHDYGVVRGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-3-8-15(12-17-11-4-2)18-16(19)20-13-14-9-6-5-7-10-14/h3-7,9-10,15,17H,1-2,8,11-13H2,(H,18,19).
What are the key properties of benzyl N-[1-(prop-2-enylamino)pent-4-en-2-yl]carbamate?
benzyl N-[1-(prop-2-enylamino)pent-4-en-2-yl]carbamate has a molecular weight of 274.36 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(prop-2-enylamino)pent-4-en-2-yl]carbamate is sourced from PubChem (CID 155622758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).