N-(4-amino-4-oxobutyl)-2-fluoro-5-(3-hydroxyprop-1-ynyl)benzamide

C14H15FN2O3 — CID 60864702

IUPACN-(4-amino-4-oxobutyl)-2-fluoro-5-(3-hydroxyprop-1-ynyl)benzamide
SMILESNC(=O)CCCNC(=O)c1cc(C#CCO)ccc1F
InChIInChI=1S/C14H15FN2O3/c15-12-6-5-10(3-2-8-18)9-11(12)14(20)17-7-1-4-13(16)19/h5-6,9,18H,1,4,7-8H2,(H2,16,19)(H,17,20)
InChIKeyXYDVPFIDNXZBRT-UHFFFAOYSA-N
MW278.28 g/mol
LogP0.16
Rot. Bonds5

About N-(4-amino-4-oxobutyl)-2-fluoro-5-(3-hydroxyprop-1-ynyl)benzamide

N-(4-amino-4-oxobutyl)-2-fluoro-5-(3-hydroxyprop-1-ynyl)benzamide (PubChem CID 60864702) has the molecular formula C14H15FN2O3 and a molecular weight of 278.28 g/mol. Its IUPAC name is N-(4-amino-4-oxobutyl)-2-fluoro-5-(3-hydroxyprop-1-ynyl)benzamide.

Molecular Properties

Compound NameN-(4-amino-4-oxobutyl)-2-fluoro-5-(3-hydroxyprop-1-ynyl)benzamide
PubChem CID60864702
Molecular FormulaC14H15FN2O3
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC NameN-(4-amino-4-oxobutyl)-2-fluoro-5-(3-hydroxyprop-1-ynyl)benzamide
SMILESNC(=O)CCCNC(=O)c1cc(C#CCO)ccc1F
InChIInChI=1S/C14H15FN2O3/c15-12-6-5-10(3-2-8-18)9-11(12)14(20)17-7-1-4-13(16)19/h5-6,9,18H,1,4,7-8H2,(H2,16,19)(H,17,20)
InChIKeyXYDVPFIDNXZBRT-UHFFFAOYSA-N
XLogP0.16
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)benzoyl]amino]ethyl carbamate
CID 83203645
2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)benzamide
CID 60820953
5-(3-aminoprop-1-ynyl)-N-butyl-2-fluorobenzamide
CID 60821115
N-[2-(carbamoylamino)ethyl]-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide
CID 83114949
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-pentylbenzamide
CID 60817068
N-(3-amino-3-oxopropyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide
CID 60821595
N-[2-(2-amino-2-oxoethoxy)ethyl]-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide
CID 106240624
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-propylbenzamide
CID 60816257
N-(3-amino-3-oxopropyl)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide
CID 60821465
2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106406637
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-propylbenzamide
CID 65310982
2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(2-methylphenyl)benzamide
CID 60815663

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-oxobutyl)-2-fluoro-5-(3-hydroxyprop-1-ynyl)benzamide?
The IUPAC name of N-(4-amino-4-oxobutyl)-2-fluoro-5-(3-hydroxyprop-1-ynyl)benzamide (CID 60864702) is N-(4-amino-4-oxobutyl)-2-fluoro-5-(3-hydroxyprop-1-ynyl)benzamide.
What is the SMILES notation for N-(4-amino-4-oxobutyl)-2-fluoro-5-(3-hydroxyprop-1-ynyl)benzamide?
The canonical SMILES for N-(4-amino-4-oxobutyl)-2-fluoro-5-(3-hydroxyprop-1-ynyl)benzamide is NC(=O)CCCNC(=O)c1cc(C#CCO)ccc1F.
What is the InChIKey of N-(4-amino-4-oxobutyl)-2-fluoro-5-(3-hydroxyprop-1-ynyl)benzamide?
The InChIKey is XYDVPFIDNXZBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O3/c15-12-6-5-10(3-2-8-18)9-11(12)14(20)17-7-1-4-13(16)19/h5-6,9,18H,1,4,7-8H2,(H2,16,19)(H,17,20).
What are the key properties of N-(4-amino-4-oxobutyl)-2-fluoro-5-(3-hydroxyprop-1-ynyl)benzamide?
N-(4-amino-4-oxobutyl)-2-fluoro-5-(3-hydroxyprop-1-ynyl)benzamide has a molecular weight of 278.28 g/mol, XLogP of 0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-oxobutyl)-2-fluoro-5-(3-hydroxyprop-1-ynyl)benzamide is sourced from PubChem (CID 60864702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).