N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(methylcarbamoylamino)propanamide

C14H17FN4O3 — CID 166403610

IUPACN-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(methylcarbamoylamino)propanamide
SMILESC=CC(=O)Nc1cc(NC(=O)CCNC(=O)NC)ccc1F
InChIInChI=1S/C14H17FN4O3/c1-3-12(20)19-11-8-9(4-5-10(11)15)18-13(21)6-7-17-14(22)16-2/h3-5,8H,1,6-7H2,2H3,(H,18,21)(H,19,20)(H2,16,17,22)
InChIKeyIAAKUSLQSNZVAA-UHFFFAOYSA-N
MW308.31 g/mol
LogP1.21
Rot. Bonds6

About N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(methylcarbamoylamino)propanamide

N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(methylcarbamoylamino)propanamide (PubChem CID 166403610) has the molecular formula C14H17FN4O3 and a molecular weight of 308.31 g/mol. Its IUPAC name is N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(methylcarbamoylamino)propanamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(methylcarbamoylamino)propanamide
PubChem CID166403610
Molecular FormulaC14H17FN4O3
Molecular Weight308.31 g/mol
Exact Mass308.13
IUPAC NameN-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(methylcarbamoylamino)propanamide
SMILESC=CC(=O)Nc1cc(NC(=O)CCNC(=O)NC)ccc1F
InChIInChI=1S/C14H17FN4O3/c1-3-12(20)19-11-8-9(4-5-10(11)15)18-13(21)6-7-17-14(22)16-2/h3-5,8H,1,6-7H2,2H3,(H,18,21)(H,19,20)(H2,16,17,22)
InChIKeyIAAKUSLQSNZVAA-UHFFFAOYSA-N
XLogP1.21
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 166404959
N-[5-[[2-(2-ethyl-4,6-dimethylpyrimidin-5-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide
CID 166407606
N-[5-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide
CID 166404909
N-[2-[4-fluoro-3-(prop-2-enoylamino)anilino]-2-oxoethyl]-3-hydroxybenzamide
CID 166405352
N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-2-propan-2-ylpent-4-enamide
CID 166419011
N-(3-acetamido-4-fluorophenyl)-4-chlorobutanamide
CID 63309475
N-[5-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide
CID 166404923
4-[2-fluoro-4-[3-(prop-2-enoylamino)propanoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 166405357
N-(3-acetamido-4-fluorophenyl)-2-(methylamino)acetamide
CID 54862243
N-(3,4-difluorophenyl)-4-(methylamino)butanamide
CID 60843097
N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-hydroxybutanamide
CID 79201442
3-[(5-acetamido-2-fluorophenyl)carbamoylamino]-N-cyclopentylpropanamide
CID 86830681

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(methylcarbamoylamino)propanamide?
The IUPAC name of N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(methylcarbamoylamino)propanamide (CID 166403610) is N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(methylcarbamoylamino)propanamide.
What is the SMILES notation for N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(methylcarbamoylamino)propanamide?
The canonical SMILES for N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(methylcarbamoylamino)propanamide is C=CC(=O)Nc1cc(NC(=O)CCNC(=O)NC)ccc1F.
What is the InChIKey of N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(methylcarbamoylamino)propanamide?
The InChIKey is IAAKUSLQSNZVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O3/c1-3-12(20)19-11-8-9(4-5-10(11)15)18-13(21)6-7-17-14(22)16-2/h3-5,8H,1,6-7H2,2H3,(H,18,21)(H,19,20)(H2,16,17,22).
What are the key properties of N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(methylcarbamoylamino)propanamide?
N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(methylcarbamoylamino)propanamide has a molecular weight of 308.31 g/mol, XLogP of 1.21, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(methylcarbamoylamino)propanamide is sourced from PubChem (CID 166403610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).