4-(4-ethynylphenyl)-N-[3-(propan-2-ylamino)propyl]benzamide

C21H24N2O — CID 123277028

IUPAC4-(4-ethynylphenyl)-N-[3-(propan-2-ylamino)propyl]benzamide
SMILESC#Cc1ccc(-c2ccc(C(=O)NCCCNC(C)C)cc2)cc1
InChIInChI=1S/C21H24N2O/c1-4-17-6-8-18(9-7-17)19-10-12-20(13-11-19)21(24)23-15-5-14-22-16(2)3/h1,6-13,16,22H,5,14-15H2,2-3H3,(H,23,24)
InChIKeyJEEXSBKIXIENJX-UHFFFAOYSA-N
MW320.44 g/mol
LogP3.45
Rot. Bonds7

About 4-(4-ethynylphenyl)-N-[3-(propan-2-ylamino)propyl]benzamide

4-(4-ethynylphenyl)-N-[3-(propan-2-ylamino)propyl]benzamide (PubChem CID 123277028) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is 4-(4-ethynylphenyl)-N-[3-(propan-2-ylamino)propyl]benzamide.

Molecular Properties

Compound Name4-(4-ethynylphenyl)-N-[3-(propan-2-ylamino)propyl]benzamide
PubChem CID123277028
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name4-(4-ethynylphenyl)-N-[3-(propan-2-ylamino)propyl]benzamide
SMILESC#Cc1ccc(-c2ccc(C(=O)NCCCNC(C)C)cc2)cc1
InChIInChI=1S/C21H24N2O/c1-4-17-6-8-18(9-7-17)19-10-12-20(13-11-19)21(24)23-15-5-14-22-16(2)3/h1,6-13,16,22H,5,14-15H2,2-3H3,(H,23,24)
InChIKeyJEEXSBKIXIENJX-UHFFFAOYSA-N
XLogP3.45
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-ethynylphenyl)-N-prop-2-ynylbenzamide
CID 138484608
3,4-dichloro-N-[3-(propan-2-ylamino)propyl]benzamide
CID 142594884
tert-butyl N-[5-[(4-ethynylbenzoyl)amino]pentyl]carbamate
CID 155928446
4-bromo-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62657874
4-ethynyl-N-methylbenzamide
CID 14596430
N-(3-acetamidopropyl)-4-phenylbenzamide
CID 38450168
ethane;4-ethynyl-N-methylbenzamide
CID 178156727
4-(2-methylpropoxy)-N-[3-[[4-(2-methylpropoxy)benzoyl]amino]propyl]benzamide
CID 4938333
4-cyano-N-(5-methylhexyl)benzamide
CID 79003058
N-butyl-4-phenylbenzamide
CID 3637649
2,3-dihydroxy-N-[3-(propan-2-ylamino)propyl]benzamide
CID 90364861
N-[3-(dimethylamino)-2-hydroxypropyl]-4-ethynylbenzamide
CID 134264407

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethynylphenyl)-N-[3-(propan-2-ylamino)propyl]benzamide?
The IUPAC name of 4-(4-ethynylphenyl)-N-[3-(propan-2-ylamino)propyl]benzamide (CID 123277028) is 4-(4-ethynylphenyl)-N-[3-(propan-2-ylamino)propyl]benzamide.
What is the SMILES notation for 4-(4-ethynylphenyl)-N-[3-(propan-2-ylamino)propyl]benzamide?
The canonical SMILES for 4-(4-ethynylphenyl)-N-[3-(propan-2-ylamino)propyl]benzamide is C#Cc1ccc(-c2ccc(C(=O)NCCCNC(C)C)cc2)cc1.
What is the InChIKey of 4-(4-ethynylphenyl)-N-[3-(propan-2-ylamino)propyl]benzamide?
The InChIKey is JEEXSBKIXIENJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O/c1-4-17-6-8-18(9-7-17)19-10-12-20(13-11-19)21(24)23-15-5-14-22-16(2)3/h1,6-13,16,22H,5,14-15H2,2-3H3,(H,23,24).
What are the key properties of 4-(4-ethynylphenyl)-N-[3-(propan-2-ylamino)propyl]benzamide?
4-(4-ethynylphenyl)-N-[3-(propan-2-ylamino)propyl]benzamide has a molecular weight of 320.44 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethynylphenyl)-N-[3-(propan-2-ylamino)propyl]benzamide is sourced from PubChem (CID 123277028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).