N-[3-(dimethylamino)-2-hydroxypropyl]-4-ethynylbenzamide

C14H18N2O2 — CID 134264407

IUPACN-[3-(dimethylamino)-2-hydroxypropyl]-4-ethynylbenzamide
SMILESC#Cc1ccc(C(=O)NCC(O)CN(C)C)cc1
InChIInChI=1S/C14H18N2O2/c1-4-11-5-7-12(8-6-11)14(18)15-9-13(17)10-16(2)3/h1,5-8,13,17H,9-10H2,2-3H3,(H,15,18)
InChIKeyKMZCTRRNOSTWJB-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.32
Rot. Bonds5

About N-[3-(dimethylamino)-2-hydroxypropyl]-4-ethynylbenzamide

N-[3-(dimethylamino)-2-hydroxypropyl]-4-ethynylbenzamide (PubChem CID 134264407) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is N-[3-(dimethylamino)-2-hydroxypropyl]-4-ethynylbenzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)-2-hydroxypropyl]-4-ethynylbenzamide
PubChem CID134264407
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC NameN-[3-(dimethylamino)-2-hydroxypropyl]-4-ethynylbenzamide
SMILESC#Cc1ccc(C(=O)NCC(O)CN(C)C)cc1
InChIInChI=1S/C14H18N2O2/c1-4-11-5-7-12(8-6-11)14(18)15-9-13(17)10-16(2)3/h1,5-8,13,17H,9-10H2,2-3H3,(H,15,18)
InChIKeyKMZCTRRNOSTWJB-UHFFFAOYSA-N
XLogP0.32
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(dimethylamino)-2-hydroxypropyl]pyridine-3-carboxamide
CID 110281404
4-(4-ethynylphenyl)-N-prop-2-ynylbenzamide
CID 138484608
4-ethynyl-N-methylbenzamide
CID 14596430
N-[3-(dimethylamino)-2-hydroxypropyl]-2-methylbenzamide
CID 110281401
N-[3-(dimethylamino)-2-hydroxypropyl]-2-methylpyrazole-3-carboxamide
CID 110281226
ethane;4-ethynyl-N-methylbenzamide
CID 178156727
N-[(2S)-3-(dimethylamino)-2-methylpropyl]-4-fluorobenzamide
CID 2225924
N-[3-(dimethylamino)-2-hydroxypropyl]-2,4-difluorobenzamide
CID 110281414
4-ethynyl-N-[(2R)-1-hydroxypropan-2-yl]benzamide
CID 101217626
N-[(2R)-3-(dimethylamino)-2-hydroxypropyl]-5-hydroxypyridine-2-carboxamide
CID 125438798
N-[3-(N,4-dimethylanilino)-2-hydroxypropyl]benzamide
CID 23317221
4-(4-ethynylphenyl)-N-[3-(propan-2-ylamino)propyl]benzamide
CID 123277028

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)-2-hydroxypropyl]-4-ethynylbenzamide?
The IUPAC name of N-[3-(dimethylamino)-2-hydroxypropyl]-4-ethynylbenzamide (CID 134264407) is N-[3-(dimethylamino)-2-hydroxypropyl]-4-ethynylbenzamide.
What is the SMILES notation for N-[3-(dimethylamino)-2-hydroxypropyl]-4-ethynylbenzamide?
The canonical SMILES for N-[3-(dimethylamino)-2-hydroxypropyl]-4-ethynylbenzamide is C#Cc1ccc(C(=O)NCC(O)CN(C)C)cc1.
What is the InChIKey of N-[3-(dimethylamino)-2-hydroxypropyl]-4-ethynylbenzamide?
The InChIKey is KMZCTRRNOSTWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-4-11-5-7-12(8-6-11)14(18)15-9-13(17)10-16(2)3/h1,5-8,13,17H,9-10H2,2-3H3,(H,15,18).
What are the key properties of N-[3-(dimethylamino)-2-hydroxypropyl]-4-ethynylbenzamide?
N-[3-(dimethylamino)-2-hydroxypropyl]-4-ethynylbenzamide has a molecular weight of 246.31 g/mol, XLogP of 0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)-2-hydroxypropyl]-4-ethynylbenzamide is sourced from PubChem (CID 134264407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).