N-ethyl-N-(oxan-4-ylmethyl)-3-(prop-2-enoylamino)benzamide

C18H24N2O3 — CID 166410817

IUPACN-ethyl-N-(oxan-4-ylmethyl)-3-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1cccc(C(=O)N(CC)CC2CCOCC2)c1
InChIInChI=1S/C18H24N2O3/c1-3-17(21)19-16-7-5-6-15(12-16)18(22)20(4-2)13-14-8-10-23-11-9-14/h3,5-7,12,14H,1,4,8-11,13H2,2H3,(H,19,21)
InChIKeyHZCHTQXPBICMMC-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.70
Rot. Bonds6

About N-ethyl-N-(oxan-4-ylmethyl)-3-(prop-2-enoylamino)benzamide

N-ethyl-N-(oxan-4-ylmethyl)-3-(prop-2-enoylamino)benzamide (PubChem CID 166410817) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is N-ethyl-N-(oxan-4-ylmethyl)-3-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-ethyl-N-(oxan-4-ylmethyl)-3-(prop-2-enoylamino)benzamide
PubChem CID166410817
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC NameN-ethyl-N-(oxan-4-ylmethyl)-3-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1cccc(C(=O)N(CC)CC2CCOCC2)c1
InChIInChI=1S/C18H24N2O3/c1-3-17(21)19-16-7-5-6-15(12-16)18(22)20(4-2)13-14-8-10-23-11-9-14/h3,5-7,12,14H,1,4,8-11,13H2,2H3,(H,19,21)
InChIKeyHZCHTQXPBICMMC-UHFFFAOYSA-N
XLogP2.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-3-(prop-2-enoylamino)benzamide
CID 43616413
N-[3-(diethylcarbamoyl)phenyl]-3-(prop-2-enoylamino)benzamide
CID 141125198
N-[3-[ethyl(oxolan-3-ylmethyl)carbamoyl]phenyl]furan-2-carboxamide
CID 51090912
N-ethyl-N-[[(3R)-oxolan-3-yl]methyl]-3-(propan-2-ylcarbamoylamino)benzamide
CID 94800494
N-[3-(diethylcarbamoyl)phenyl]oxane-4-carboxamide
CID 31973447
1-N,4-N-bis[3-(diethylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17195088
N-ethyl-1-methyl-N-(oxan-4-ylmethyl)indole-6-carboxamide
CID 72849598
(2R)-N-[3-[ethyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]phenyl]oxolane-2-carboxamide
CID 94489977
ethyl N-[3-[ethyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]phenyl]carbamate
CID 94489762
1-ethyl-3-naphthalen-2-yl-1-(oxan-4-ylmethyl)urea
CID 74234927
N-cyclopropyl-3-(prop-2-enoylamino)-N-(2,2,2-trifluoroethyl)benzamide
CID 167874796
N-ethyl-N-(oxolan-2-ylmethyl)-3-(propan-2-ylcarbamoylamino)benzamide
CID 47829854

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(oxan-4-ylmethyl)-3-(prop-2-enoylamino)benzamide?
The IUPAC name of N-ethyl-N-(oxan-4-ylmethyl)-3-(prop-2-enoylamino)benzamide (CID 166410817) is N-ethyl-N-(oxan-4-ylmethyl)-3-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-ethyl-N-(oxan-4-ylmethyl)-3-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-ethyl-N-(oxan-4-ylmethyl)-3-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1cccc(C(=O)N(CC)CC2CCOCC2)c1.
What is the InChIKey of N-ethyl-N-(oxan-4-ylmethyl)-3-(prop-2-enoylamino)benzamide?
The InChIKey is HZCHTQXPBICMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-3-17(21)19-16-7-5-6-15(12-16)18(22)20(4-2)13-14-8-10-23-11-9-14/h3,5-7,12,14H,1,4,8-11,13H2,2H3,(H,19,21).
What are the key properties of N-ethyl-N-(oxan-4-ylmethyl)-3-(prop-2-enoylamino)benzamide?
N-ethyl-N-(oxan-4-ylmethyl)-3-(prop-2-enoylamino)benzamide has a molecular weight of 316.40 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(oxan-4-ylmethyl)-3-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 166410817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).