4-[3-(4-phenylbutanoylamino)prop-1-ynyl]benzamide

C20H20N2O2 — CID 90549830

IUPAC4-[3-(4-phenylbutanoylamino)prop-1-ynyl]benzamide
SMILESNC(=O)c1ccc(C#CCNC(=O)CCCc2ccccc2)cc1
InChIInChI=1S/C20H20N2O2/c21-20(24)18-13-11-17(12-14-18)9-5-15-22-19(23)10-4-8-16-6-2-1-3-7-16/h1-3,6-7,11-14H,4,8,10,15H2,(H2,21,24)(H,22,23)
InChIKeyHCYQKYZYKOLFHB-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.28
Rot. Bonds6

About 4-[3-(4-phenylbutanoylamino)prop-1-ynyl]benzamide

4-[3-(4-phenylbutanoylamino)prop-1-ynyl]benzamide (PubChem CID 90549830) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 4-[3-(4-phenylbutanoylamino)prop-1-ynyl]benzamide.

Molecular Properties

Compound Name4-[3-(4-phenylbutanoylamino)prop-1-ynyl]benzamide
PubChem CID90549830
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name4-[3-(4-phenylbutanoylamino)prop-1-ynyl]benzamide
SMILESNC(=O)c1ccc(C#CCNC(=O)CCCc2ccccc2)cc1
InChIInChI=1S/C20H20N2O2/c21-20(24)18-13-11-17(12-14-18)9-5-15-22-19(23)10-4-8-16-6-2-1-3-7-16/h1-3,6-7,11-14H,4,8,10,15H2,(H2,21,24)(H,22,23)
InChIKeyHCYQKYZYKOLFHB-UHFFFAOYSA-N
XLogP2.28
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3-phenylpropanoylamino)prop-1-ynyl]benzamide
CID 90549829
4-[3-(4-chlorobutanoylamino)prop-1-ynyl]benzamide
CID 90549739
4-[3-[(2-phenoxyacetyl)amino]prop-1-ynyl]benzamide
CID 90549800
4-[3-(3-chloropropanoylamino)prop-1-ynyl]benzamide
CID 90549738
N-[3-(3-chlorophenyl)prop-2-ynyl]-4-phenylbutanamide
CID 90548466
4-[3-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]prop-1-ynyl]benzamide
CID 90549694
4-[3-[(2-naphthalen-1-ylacetyl)amino]prop-1-ynyl]benzamide
CID 90549825
4-phenyl-N-prop-2-ynylbutanamide
CID 60769101
2-amino-N-(3-phenylprop-2-ynyl)acetamide
CID 112687685
4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]benzamide
CID 90549909
4-[3-[(4-chlorobenzoyl)amino]prop-1-ynyl]benzamide
CID 90549768
4-[3-[(4-bromobenzoyl)amino]prop-1-ynyl]benzamide
CID 90549771

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-phenylbutanoylamino)prop-1-ynyl]benzamide?
The IUPAC name of 4-[3-(4-phenylbutanoylamino)prop-1-ynyl]benzamide (CID 90549830) is 4-[3-(4-phenylbutanoylamino)prop-1-ynyl]benzamide.
What is the SMILES notation for 4-[3-(4-phenylbutanoylamino)prop-1-ynyl]benzamide?
The canonical SMILES for 4-[3-(4-phenylbutanoylamino)prop-1-ynyl]benzamide is NC(=O)c1ccc(C#CCNC(=O)CCCc2ccccc2)cc1.
What is the InChIKey of 4-[3-(4-phenylbutanoylamino)prop-1-ynyl]benzamide?
The InChIKey is HCYQKYZYKOLFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c21-20(24)18-13-11-17(12-14-18)9-5-15-22-19(23)10-4-8-16-6-2-1-3-7-16/h1-3,6-7,11-14H,4,8,10,15H2,(H2,21,24)(H,22,23).
What are the key properties of 4-[3-(4-phenylbutanoylamino)prop-1-ynyl]benzamide?
4-[3-(4-phenylbutanoylamino)prop-1-ynyl]benzamide has a molecular weight of 320.39 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-phenylbutanoylamino)prop-1-ynyl]benzamide is sourced from PubChem (CID 90549830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).