benzyl N-[4-[[4-(prop-2-enoylamino)piperidin-1-yl]methyl]phenyl]carbamate

C23H27N3O3 — CID 71458420

IUPACbenzyl N-[4-[[4-(prop-2-enoylamino)piperidin-1-yl]methyl]phenyl]carbamate
SMILESC=CC(=O)NC1CCN(Cc2ccc(NC(=O)OCc3ccccc3)cc2)CC1
InChIInChI=1S/C23H27N3O3/c1-2-22(27)24-21-12-14-26(15-13-21)16-18-8-10-20(11-9-18)25-23(28)29-17-19-6-4-3-5-7-19/h2-11,21H,1,12-17H2,(H,24,27)(H,25,28)
InChIKeyZAQLLYPJQSBWPM-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.70
Rot. Bonds7

About benzyl N-[4-[[4-(prop-2-enoylamino)piperidin-1-yl]methyl]phenyl]carbamate

benzyl N-[4-[[4-(prop-2-enoylamino)piperidin-1-yl]methyl]phenyl]carbamate (PubChem CID 71458420) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is benzyl N-[4-[[4-(prop-2-enoylamino)piperidin-1-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[[4-(prop-2-enoylamino)piperidin-1-yl]methyl]phenyl]carbamate
PubChem CID71458420
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Namebenzyl N-[4-[[4-(prop-2-enoylamino)piperidin-1-yl]methyl]phenyl]carbamate
SMILESC=CC(=O)NC1CCN(Cc2ccc(NC(=O)OCc3ccccc3)cc2)CC1
InChIInChI=1S/C23H27N3O3/c1-2-22(27)24-21-12-14-26(15-13-21)16-18-8-10-20(11-9-18)25-23(28)29-17-19-6-4-3-5-7-19/h2-11,21H,1,12-17H2,(H,24,27)(H,25,28)
InChIKeyZAQLLYPJQSBWPM-UHFFFAOYSA-N
XLogP3.70
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Carbamic acid, N-(3-fluoro-4-(4-morpholinyl)phenyl)-, phenylmethyl ester
CID 5306150
aza-peptide Michael acceptor, 5d
CID 24825277
aza-peptide Michael acceptor, 5h
CID 24825280
((R)-2-Methyl-1-{3-phenyl-1-[(4-piperidin-1-yl-phenylamino)-methyl]-propylcarbamoyl}-propyl)-carbamic acid benzyl ester
CID 44382238
N-(3,4-dimethylphenyl)-2-[(phenylmethoxy)carbonylamino]acetamide
CID 824286
benzyl N-[2-(4-fluoroanilino)-2-oxoethyl]carbamate
CID 24207949
4-[4-(benzyloxy)piperidino]butyl-N-(4-fluorophenyl)carbamate
CID 10179120
benzyl N-[4-(2-aminocyclopropyl)phenyl]carbamate
CID 46830231
(+/-)-benzyl 2-methyl-4-(N-phenylacetamido)-3,4-dihydroquinoline-1(2H)-carboxylate
CID 46878931
4-(4-Acryloylamino-benzenesulfonylamino)-piperidine-1-carboxylic acid benzyl ester
CID 52939520
[1-(4-Acryloylamino-benzenesulfonyl)-piperidin-4-yl]-carbamic acid benzyl ester
CID 52939643
Benzyl 4-[[[4-(prop-2-enoylamino)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
CID 52939773

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[[4-(prop-2-enoylamino)piperidin-1-yl]methyl]phenyl]carbamate?
The IUPAC name of benzyl N-[4-[[4-(prop-2-enoylamino)piperidin-1-yl]methyl]phenyl]carbamate (CID 71458420) is benzyl N-[4-[[4-(prop-2-enoylamino)piperidin-1-yl]methyl]phenyl]carbamate.
What is the SMILES notation for benzyl N-[4-[[4-(prop-2-enoylamino)piperidin-1-yl]methyl]phenyl]carbamate?
The canonical SMILES for benzyl N-[4-[[4-(prop-2-enoylamino)piperidin-1-yl]methyl]phenyl]carbamate is C=CC(=O)NC1CCN(Cc2ccc(NC(=O)OCc3ccccc3)cc2)CC1.
What is the InChIKey of benzyl N-[4-[[4-(prop-2-enoylamino)piperidin-1-yl]methyl]phenyl]carbamate?
The InChIKey is ZAQLLYPJQSBWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-2-22(27)24-21-12-14-26(15-13-21)16-18-8-10-20(11-9-18)25-23(28)29-17-19-6-4-3-5-7-19/h2-11,21H,1,12-17H2,(H,24,27)(H,25,28).
What are the key properties of benzyl N-[4-[[4-(prop-2-enoylamino)piperidin-1-yl]methyl]phenyl]carbamate?
benzyl N-[4-[[4-(prop-2-enoylamino)piperidin-1-yl]methyl]phenyl]carbamate has a molecular weight of 393.49 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[[4-(prop-2-enoylamino)piperidin-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 71458420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).