4-[5-(1-aminoethylidenecarbamoyl)-2-fluorophenyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

C23H28FN3O4 — CID 143814324

IUPAC4-[5-(1-aminoethylidenecarbamoyl)-2-fluorophenyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
SMILESCOCCCOc1cc(C(=O)NC(C)C)ccc1-c1cc(C(=O)/N=C(\C)N)ccc1F
InChIInChI=1S/C23H28FN3O4/c1-14(2)26-22(28)17-6-8-18(21(13-17)31-11-5-10-30-4)19-12-16(7-9-20(19)24)23(29)27-15(3)25/h6-9,12-14H,5,10-11H2,1-4H3,(H,26,28)(H2,25,27,29)
InChIKeyJHENQUNTUQALSB-UHFFFAOYSA-N
MW429.49 g/mol
LogP3.56
Rot. Bonds9

About 4-[5-(1-aminoethylidenecarbamoyl)-2-fluorophenyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

4-[5-(1-aminoethylidenecarbamoyl)-2-fluorophenyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (PubChem CID 143814324) has the molecular formula C23H28FN3O4 and a molecular weight of 429.49 g/mol. Its IUPAC name is 4-[5-(1-aminoethylidenecarbamoyl)-2-fluorophenyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[5-(1-aminoethylidenecarbamoyl)-2-fluorophenyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
PubChem CID143814324
Molecular FormulaC23H28FN3O4
Molecular Weight429.49 g/mol
Exact Mass429.21
IUPAC Name4-[5-(1-aminoethylidenecarbamoyl)-2-fluorophenyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
SMILESCOCCCOc1cc(C(=O)NC(C)C)ccc1-c1cc(C(=O)/N=C(\C)N)ccc1F
InChIInChI=1S/C23H28FN3O4/c1-14(2)26-22(28)17-6-8-18(21(13-17)31-11-5-10-30-4)19-12-16(7-9-20(19)24)23(29)27-15(3)25/h6-9,12-14H,5,10-11H2,1-4H3,(H,26,28)(H2,25,27,29)
InChIKeyJHENQUNTUQALSB-UHFFFAOYSA-N
XLogP3.56
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[5-(2-aminoacetyl)-2-fluorophenyl]-N-[(2R)-butan-2-yl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 143814114
3-(3-methoxypropoxy)-N-propan-2-yl-4-sulfanylbenzamide;2-methylbutane
CID 143814342
N-[(2R)-butan-2-yl]-4-[2-fluoro-5-(methylsulfanylamino)phenyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 143814300
4-(2-fluorophenyl)-5-(3-methoxypropoxy)-N-propan-2-yl-2-[(E)-prop-1-enyl]benzamide
CID 143814306
4-amino-3-butoxy-N-propan-2-ylbenzamide
CID 82069845
3,4-dipentoxy-N-propan-2-ylbenzamide
CID 3575779
4-[2-fluoro-5-(2-phenylethyl)phenyl]-3-(3-methoxypropoxy)-N-piperidin-3-ylbenzamide
CID 143814287
N-(4-aminobutan-2-yl)-4-fluoro-3-methoxybenzamide
CID 81283356
4-(2-amino-2-oxoethoxy)-N-[1-(3,4-difluorophenyl)ethyl]-3-methoxybenzamide
CID 134013102
4-[2-fluoro-5-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-3-(3-methoxypropoxy)benzaldehyde
CID 143814133
4-fluoro-N-[(2R)-1-hydroxypropan-2-yl]-3-methoxybenzamide
CID 81284566
4-fluoro-N-(1-methoxypropan-2-yl)-3-sulfanylbenzamide
CID 107020016

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-aminoethylidenecarbamoyl)-2-fluorophenyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
The IUPAC name of 4-[5-(1-aminoethylidenecarbamoyl)-2-fluorophenyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (CID 143814324) is 4-[5-(1-aminoethylidenecarbamoyl)-2-fluorophenyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[5-(1-aminoethylidenecarbamoyl)-2-fluorophenyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[5-(1-aminoethylidenecarbamoyl)-2-fluorophenyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is COCCCOc1cc(C(=O)NC(C)C)ccc1-c1cc(C(=O)/N=C(\C)N)ccc1F.
What is the InChIKey of 4-[5-(1-aminoethylidenecarbamoyl)-2-fluorophenyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
The InChIKey is JHENQUNTUQALSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O4/c1-14(2)26-22(28)17-6-8-18(21(13-17)31-11-5-10-30-4)19-12-16(7-9-20(19)24)23(29)27-15(3)25/h6-9,12-14H,5,10-11H2,1-4H3,(H,26,28)(H2,25,27,29).
What are the key properties of 4-[5-(1-aminoethylidenecarbamoyl)-2-fluorophenyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
4-[5-(1-aminoethylidenecarbamoyl)-2-fluorophenyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide has a molecular weight of 429.49 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-aminoethylidenecarbamoyl)-2-fluorophenyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is sourced from PubChem (CID 143814324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).