N-[(3S)-hex-1-yn-3-yl]-4-[(3-methylbut-2-enoylamino)methyl]benzamide

C19H24N2O2 — CID 99795477

IUPACN-[(3S)-hex-1-yn-3-yl]-4-[(3-methylbut-2-enoylamino)methyl]benzamide
SMILESC#C[C@H](CCC)NC(=O)c1ccc(CNC(=O)C=C(C)C)cc1
InChIInChI=1S/C19H24N2O2/c1-5-7-17(6-2)21-19(23)16-10-8-15(9-11-16)13-20-18(22)12-14(3)4/h2,8-12,17H,5,7,13H2,1,3-4H3,(H,20,22)(H,21,23)/t17-/m1/s1
InChIKeyHAEGBNXXWANPTQ-QGZVFWFLSA-N
MW312.41 g/mol
LogP2.80
Rot. Bonds7

About N-[(3S)-hex-1-yn-3-yl]-4-[(3-methylbut-2-enoylamino)methyl]benzamide

N-[(3S)-hex-1-yn-3-yl]-4-[(3-methylbut-2-enoylamino)methyl]benzamide (PubChem CID 99795477) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is N-[(3S)-hex-1-yn-3-yl]-4-[(3-methylbut-2-enoylamino)methyl]benzamide.

Molecular Properties

Compound NameN-[(3S)-hex-1-yn-3-yl]-4-[(3-methylbut-2-enoylamino)methyl]benzamide
PubChem CID99795477
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC NameN-[(3S)-hex-1-yn-3-yl]-4-[(3-methylbut-2-enoylamino)methyl]benzamide
SMILESC#C[C@H](CCC)NC(=O)c1ccc(CNC(=O)C=C(C)C)cc1
InChIInChI=1S/C19H24N2O2/c1-5-7-17(6-2)21-19(23)16-10-8-15(9-11-16)13-20-18(22)12-14(3)4/h2,8-12,17H,5,7,13H2,1,3-4H3,(H,20,22)(H,21,23)/t17-/m1/s1
InChIKeyHAEGBNXXWANPTQ-QGZVFWFLSA-N
XLogP2.80
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-hex-1-yn-3-ylbenzamide
CID 106228291
4-amino-N-[2-(hex-1-yn-3-ylamino)-2-oxoethyl]benzamide
CID 106230565
4-amino-N-hex-1-yn-3-yl-3-methylbenzamide
CID 114160341
N-(4-hydroxycyclohexyl)-4-[(3-methylbut-2-enoylamino)methyl]benzamide
CID 111470046
5-(aminomethyl)-N-hex-1-yn-3-ylfuran-2-carboxamide
CID 106230583
3-amino-4-fluoro-N-hex-1-yn-3-ylbenzamide
CID 106223471
3-amino-N-hex-1-yn-3-ylbenzamide
CID 106223490
3-[(hex-1-yn-3-ylcarbamoylamino)methyl]benzoic acid
CID 106232553
6-(hex-1-yn-3-ylcarbamoyl)pyridine-3-carboxylic acid
CID 106232900
N-hex-1-yn-3-yl-1-hydroxynaphthalene-2-carboxamide
CID 106228601
4-(bromomethyl)-N-pentan-2-ylbenzamide
CID 102850779
2-(aminomethyl)-N-hex-1-yn-3-ylpyridine-4-carboxamide
CID 106230667

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-hex-1-yn-3-yl]-4-[(3-methylbut-2-enoylamino)methyl]benzamide?
The IUPAC name of N-[(3S)-hex-1-yn-3-yl]-4-[(3-methylbut-2-enoylamino)methyl]benzamide (CID 99795477) is N-[(3S)-hex-1-yn-3-yl]-4-[(3-methylbut-2-enoylamino)methyl]benzamide.
What is the SMILES notation for N-[(3S)-hex-1-yn-3-yl]-4-[(3-methylbut-2-enoylamino)methyl]benzamide?
The canonical SMILES for N-[(3S)-hex-1-yn-3-yl]-4-[(3-methylbut-2-enoylamino)methyl]benzamide is C#C[C@H](CCC)NC(=O)c1ccc(CNC(=O)C=C(C)C)cc1.
What is the InChIKey of N-[(3S)-hex-1-yn-3-yl]-4-[(3-methylbut-2-enoylamino)methyl]benzamide?
The InChIKey is HAEGBNXXWANPTQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-5-7-17(6-2)21-19(23)16-10-8-15(9-11-16)13-20-18(22)12-14(3)4/h2,8-12,17H,5,7,13H2,1,3-4H3,(H,20,22)(H,21,23)/t17-/m1/s1.
What are the key properties of N-[(3S)-hex-1-yn-3-yl]-4-[(3-methylbut-2-enoylamino)methyl]benzamide?
N-[(3S)-hex-1-yn-3-yl]-4-[(3-methylbut-2-enoylamino)methyl]benzamide has a molecular weight of 312.41 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-hex-1-yn-3-yl]-4-[(3-methylbut-2-enoylamino)methyl]benzamide is sourced from PubChem (CID 99795477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).