N-(2-hydroxy-2,3-dimethylbutyl)-4-[(prop-2-enoylamino)methyl]benzamide

C17H24N2O3 — CID 111486450

IUPACN-(2-hydroxy-2,3-dimethylbutyl)-4-[(prop-2-enoylamino)methyl]benzamide
SMILESC=CC(=O)NCc1ccc(C(=O)NCC(C)(O)C(C)C)cc1
InChIInChI=1S/C17H24N2O3/c1-5-15(20)18-10-13-6-8-14(9-7-13)16(21)19-11-17(4,22)12(2)3/h5-9,12,22H,1,10-11H2,2-4H3,(H,18,20)(H,19,21)
InChIKeyXTMMCPRUIBAANW-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.63
Rot. Bonds7

About N-(2-hydroxy-2,3-dimethylbutyl)-4-[(prop-2-enoylamino)methyl]benzamide

N-(2-hydroxy-2,3-dimethylbutyl)-4-[(prop-2-enoylamino)methyl]benzamide (PubChem CID 111486450) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is N-(2-hydroxy-2,3-dimethylbutyl)-4-[(prop-2-enoylamino)methyl]benzamide.

Molecular Properties

Compound NameN-(2-hydroxy-2,3-dimethylbutyl)-4-[(prop-2-enoylamino)methyl]benzamide
PubChem CID111486450
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC NameN-(2-hydroxy-2,3-dimethylbutyl)-4-[(prop-2-enoylamino)methyl]benzamide
SMILESC=CC(=O)NCc1ccc(C(=O)NCC(C)(O)C(C)C)cc1
InChIInChI=1S/C17H24N2O3/c1-5-15(20)18-10-13-6-8-14(9-7-13)16(21)19-11-17(4,22)12(2)3/h5-9,12,22H,1,10-11H2,2-4H3,(H,18,20)(H,19,21)
InChIKeyXTMMCPRUIBAANW-UHFFFAOYSA-N
XLogP1.63
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxy-2,3-dimethylbutyl)benzamide
CID 111484208
N-(2-hydroxy-2,3-dimethylbutyl)-4-[(2-methylpropan-2-yl)oxy]benzamide
CID 111859470
N-[1-(5-chlorothiophen-2-yl)ethyl]-4-[(prop-2-enoylamino)methyl]benzamide
CID 86825465
N-[(1S)-1-(oxan-4-yl)ethyl]-4-[(prop-2-enoylamino)methyl]benzamide
CID 166408483
N-(2-amino-2-methylpropyl)-4-[(carbamoylamino)methyl]benzamide
CID 119626305
5-chloro-N-(2-hydroxy-2,3-dimethylbutyl)furan-2-carboxamide
CID 111483845
N-[[4-(dimethylamino)phenyl]methyl]prop-2-enamide
CID 61251310
methyl N-[4-[(prop-2-enoylamino)methyl]phenyl]carbamate
CID 115357516
N-(2-amino-2-methylpropyl)-4-[(2,2-dimethylpropanoylamino)methyl]benzamide
CID 119626861
4-formyl-N-(2-hydroxy-2,3-dimethylpentyl)benzamide
CID 111463682
N-[4-[(2-hydroxy-2,3-dimethylbutyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 111483718
N-[4-[(2,5-dioxocyclopentyl)methyl]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide
CID 162489350

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2,3-dimethylbutyl)-4-[(prop-2-enoylamino)methyl]benzamide?
The IUPAC name of N-(2-hydroxy-2,3-dimethylbutyl)-4-[(prop-2-enoylamino)methyl]benzamide (CID 111486450) is N-(2-hydroxy-2,3-dimethylbutyl)-4-[(prop-2-enoylamino)methyl]benzamide.
What is the SMILES notation for N-(2-hydroxy-2,3-dimethylbutyl)-4-[(prop-2-enoylamino)methyl]benzamide?
The canonical SMILES for N-(2-hydroxy-2,3-dimethylbutyl)-4-[(prop-2-enoylamino)methyl]benzamide is C=CC(=O)NCc1ccc(C(=O)NCC(C)(O)C(C)C)cc1.
What is the InChIKey of N-(2-hydroxy-2,3-dimethylbutyl)-4-[(prop-2-enoylamino)methyl]benzamide?
The InChIKey is XTMMCPRUIBAANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-5-15(20)18-10-13-6-8-14(9-7-13)16(21)19-11-17(4,22)12(2)3/h5-9,12,22H,1,10-11H2,2-4H3,(H,18,20)(H,19,21).
What are the key properties of N-(2-hydroxy-2,3-dimethylbutyl)-4-[(prop-2-enoylamino)methyl]benzamide?
N-(2-hydroxy-2,3-dimethylbutyl)-4-[(prop-2-enoylamino)methyl]benzamide has a molecular weight of 304.39 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2,3-dimethylbutyl)-4-[(prop-2-enoylamino)methyl]benzamide is sourced from PubChem (CID 111486450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).