N-[(1S)-1-(oxan-4-yl)ethyl]-4-[(prop-2-enoylamino)methyl]benzamide

C18H24N2O3 — CID 166408483

IUPACN-[(1S)-1-(oxan-4-yl)ethyl]-4-[(prop-2-enoylamino)methyl]benzamide
SMILESC=CC(=O)NCc1ccc(C(=O)N[C@@H](C)C2CCOCC2)cc1
InChIInChI=1S/C18H24N2O3/c1-3-17(21)19-12-14-4-6-16(7-5-14)18(22)20-13(2)15-8-10-23-11-9-15/h3-7,13,15H,1,8-12H2,2H3,(H,19,21)(H,20,22)/t13-/m0/s1
InChIKeyHLVYEPOCYGSVKD-ZDUSSCGKSA-N
MW316.40 g/mol
LogP2.03
Rot. Bonds6

About N-[(1S)-1-(oxan-4-yl)ethyl]-4-[(prop-2-enoylamino)methyl]benzamide

N-[(1S)-1-(oxan-4-yl)ethyl]-4-[(prop-2-enoylamino)methyl]benzamide (PubChem CID 166408483) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is N-[(1S)-1-(oxan-4-yl)ethyl]-4-[(prop-2-enoylamino)methyl]benzamide.

Molecular Properties

Compound NameN-[(1S)-1-(oxan-4-yl)ethyl]-4-[(prop-2-enoylamino)methyl]benzamide
PubChem CID166408483
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC NameN-[(1S)-1-(oxan-4-yl)ethyl]-4-[(prop-2-enoylamino)methyl]benzamide
SMILESC=CC(=O)NCc1ccc(C(=O)N[C@@H](C)C2CCOCC2)cc1
InChIInChI=1S/C18H24N2O3/c1-3-17(21)19-12-14-4-6-16(7-5-14)18(22)20-13(2)15-8-10-23-11-9-15/h3-7,13,15H,1,8-12H2,2H3,(H,19,21)(H,20,22)/t13-/m0/s1
InChIKeyHLVYEPOCYGSVKD-ZDUSSCGKSA-N
XLogP2.03
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-cyclopropylethyl]-4-(prop-2-enoylamino)benzamide
CID 166405776
N-[1-(5-chlorothiophen-2-yl)ethyl]-4-[(prop-2-enoylamino)methyl]benzamide
CID 86825465
4-[[1-(oxan-4-yl)ethylamino]methyl]benzamide
CID 103768922
4-[1-(oxolan-3-yl)ethylcarbamoyl]benzoic acid
CID 113263166
N-[[4-(3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]methyl]prop-2-enamide
CID 166406452
3-hydroxy-N-[1-(oxan-4-yl)ethyl]benzamide
CID 113368337
N-(2-hydroxy-2,3-dimethylbutyl)-4-[(prop-2-enoylamino)methyl]benzamide
CID 111486450
3-amino-4-methyl-N-[1-(oxan-4-yl)ethyl]benzamide
CID 103812285
6-chloro-N-[1-(oxan-4-yl)ethyl]pyridine-3-carboxamide
CID 103769200
N-[4-[(2,5-dioxocyclopentyl)methyl]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide
CID 162489350
4-(bromomethyl)-N-[(1R)-1-cycloheptylethyl]benzamide
CID 102851926
4-(aminomethyl)-N-[(1S)-1-cycloheptylethyl]benzamide
CID 81392809

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(oxan-4-yl)ethyl]-4-[(prop-2-enoylamino)methyl]benzamide?
The IUPAC name of N-[(1S)-1-(oxan-4-yl)ethyl]-4-[(prop-2-enoylamino)methyl]benzamide (CID 166408483) is N-[(1S)-1-(oxan-4-yl)ethyl]-4-[(prop-2-enoylamino)methyl]benzamide.
What is the SMILES notation for N-[(1S)-1-(oxan-4-yl)ethyl]-4-[(prop-2-enoylamino)methyl]benzamide?
The canonical SMILES for N-[(1S)-1-(oxan-4-yl)ethyl]-4-[(prop-2-enoylamino)methyl]benzamide is C=CC(=O)NCc1ccc(C(=O)N[C@@H](C)C2CCOCC2)cc1.
What is the InChIKey of N-[(1S)-1-(oxan-4-yl)ethyl]-4-[(prop-2-enoylamino)methyl]benzamide?
The InChIKey is HLVYEPOCYGSVKD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-3-17(21)19-12-14-4-6-16(7-5-14)18(22)20-13(2)15-8-10-23-11-9-15/h3-7,13,15H,1,8-12H2,2H3,(H,19,21)(H,20,22)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(oxan-4-yl)ethyl]-4-[(prop-2-enoylamino)methyl]benzamide?
N-[(1S)-1-(oxan-4-yl)ethyl]-4-[(prop-2-enoylamino)methyl]benzamide has a molecular weight of 316.40 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(oxan-4-yl)ethyl]-4-[(prop-2-enoylamino)methyl]benzamide is sourced from PubChem (CID 166408483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).