N-[2-(carbamoylamino)ethyl]-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide

C13H14FN3O3 — CID 83114949

IUPACN-[2-(carbamoylamino)ethyl]-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide
SMILESNC(=O)NCCNC(=O)c1ccc(C#CCO)cc1F
InChIInChI=1S/C13H14FN3O3/c14-11-8-9(2-1-7-18)3-4-10(11)12(19)16-5-6-17-13(15)20/h3-4,8,18H,5-7H2,(H,16,19)(H3,15,17,20)
InChIKeyQSMGLDFYEHQXDA-UHFFFAOYSA-N
MW279.27 g/mol
LogP-0.43
Rot. Bonds4

About N-[2-(carbamoylamino)ethyl]-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide

N-[2-(carbamoylamino)ethyl]-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide (PubChem CID 83114949) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is N-[2-(carbamoylamino)ethyl]-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide.

Molecular Properties

Compound NameN-[2-(carbamoylamino)ethyl]-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide
PubChem CID83114949
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC NameN-[2-(carbamoylamino)ethyl]-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide
SMILESNC(=O)NCCNC(=O)c1ccc(C#CCO)cc1F
InChIInChI=1S/C13H14FN3O3/c14-11-8-9(2-1-7-18)3-4-10(11)12(19)16-5-6-17-13(15)20/h3-4,8,18H,5-7H2,(H,16,19)(H3,15,17,20)
InChIKeyQSMGLDFYEHQXDA-UHFFFAOYSA-N
XLogP-0.43
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
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-fluoro-4-(3-hydroxyprop-1-ynyl)-N-propylbenzamide
CID 60816257
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-[2-(methanesulfonamido)ethyl]benzamide
CID 60821598
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-benzyl-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide
CID 60817211
N-(4-amino-4-oxobutyl)-2-fluoro-5-(3-hydroxyprop-1-ynyl)benzamide
CID 60864702
N-(cyclobutylmethyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide
CID 60816128
2-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)benzoyl]amino]ethyl carbamate
CID 83203645
4-(3-aminoprop-1-ynyl)-2-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide
CID 60822006
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(thiolan-2-ylmethyl)benzamide
CID 80586087
N-butyl-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide
CID 60817076

Frequently Asked Questions

What is the IUPAC name of N-[2-(carbamoylamino)ethyl]-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide?
The IUPAC name of N-[2-(carbamoylamino)ethyl]-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide (CID 83114949) is N-[2-(carbamoylamino)ethyl]-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide.
What is the SMILES notation for N-[2-(carbamoylamino)ethyl]-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide?
The canonical SMILES for N-[2-(carbamoylamino)ethyl]-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide is NC(=O)NCCNC(=O)c1ccc(C#CCO)cc1F.
What is the InChIKey of N-[2-(carbamoylamino)ethyl]-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide?
The InChIKey is QSMGLDFYEHQXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3/c14-11-8-9(2-1-7-18)3-4-10(11)12(19)16-5-6-17-13(15)20/h3-4,8,18H,5-7H2,(H,16,19)(H3,15,17,20).
What are the key properties of N-[2-(carbamoylamino)ethyl]-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide?
N-[2-(carbamoylamino)ethyl]-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide has a molecular weight of 279.27 g/mol, XLogP of -0.43, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(carbamoylamino)ethyl]-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide is sourced from PubChem (CID 83114949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).