2-(1-dibenzofuran-2-ylethylamino)-N-(2-fluorobenzenecarboximidoyl)-N-(2-oxoethyl)acetamide;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine

C38H42FN5O3 — CID 170789362

IUPAC2-(1-dibenzofuran-2-ylethylamino)-N-(2-fluorobenzenecarboximidoyl)-N-(2-oxoethyl)acetamide;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine
SMILESCCCc1ccncc1/C=C(\C)CNC.[H]/N=C(\c1ccccc1F)N(CC=O)C(=O)CNC(C)c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C25H22FN3O3.C13H20N2/c1-16(17-10-11-23-20(14-17)18-6-3-5-9-22(18)32-23)28-15-24(31)29(12-13-30)25(27)19-7-2-4-8-21(19)26;1-4-5-12-6-7-15-10-13(12)8-11(2)9-14-3/h2-11,13-14,16,27-28H,12,15H2,1H3;6-8,10,14H,4-5,9H2,1-3H3/b27-25+;11-8+
InChIKeyAQHHBNRQTXCEEQ-JHFKLIAQSA-N
MW635.78 g/mol
LogP7.09
Rot. Bonds12

About 2-(1-dibenzofuran-2-ylethylamino)-N-(2-fluorobenzenecarboximidoyl)-N-(2-oxoethyl)acetamide;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine

2-(1-dibenzofuran-2-ylethylamino)-N-(2-fluorobenzenecarboximidoyl)-N-(2-oxoethyl)acetamide;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine (PubChem CID 170789362) has the molecular formula C38H42FN5O3 and a molecular weight of 635.78 g/mol. Its IUPAC name is 2-(1-dibenzofuran-2-ylethylamino)-N-(2-fluorobenzenecarboximidoyl)-N-(2-oxoethyl)acetamide;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine.

Molecular Properties

Compound Name2-(1-dibenzofuran-2-ylethylamino)-N-(2-fluorobenzenecarboximidoyl)-N-(2-oxoethyl)acetamide;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine
PubChem CID170789362
Molecular FormulaC38H42FN5O3
Molecular Weight635.78 g/mol
Exact Mass635.33
IUPAC Name2-(1-dibenzofuran-2-ylethylamino)-N-(2-fluorobenzenecarboximidoyl)-N-(2-oxoethyl)acetamide;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine
SMILESCCCc1ccncc1/C=C(\C)CNC.[H]/N=C(\c1ccccc1F)N(CC=O)C(=O)CNC(C)c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C25H22FN3O3.C13H20N2/c1-16(17-10-11-23-20(14-17)18-6-3-5-9-22(18)32-23)28-15-24(31)29(12-13-30)25(27)19-7-2-4-8-21(19)26;1-4-5-12-6-7-15-10-13(12)8-11(2)9-14-3/h2-11,13-14,16,27-28H,12,15H2,1H3;6-8,10,14H,4-5,9H2,1-3H3/b27-25+;11-8+
InChIKeyAQHHBNRQTXCEEQ-JHFKLIAQSA-N
XLogP7.09
TPSA111.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.78
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(8-aminooctyl)phenyl]-5-(1-dibenzofuran-2-ylethylamino)-3-prop-2-enylpyrimidin-4-one;butane;(E)-N,2-dimethyl-3-(4-propan-2-yl-3-pyridinyl)prop-2-en-1-amine
CID 170790020
N-dibenzofuran-2-yl-2-[[(1R)-1-phenylethyl]amino]acetamide
CID 8519906
N-(1-dibenzofuran-2-ylethyl)hydroxylamine
CID 14234879
N-[(1R)-1-dibenzofuran-2-ylethyl]pyrazin-2-amine
CID 170789964
N-[[1-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]-3-fluoropyrrolo[3,2-c]pyridin-2-yl]methyl]acetamide
CID 170789062
2-[(1E,3E)-1-aminohexa-1,3-dien-2-yl]-3-[2-[[(E)-3-[4-[(2R)-butan-2-yl]-3-pyridinyl]-2-methylprop-2-enyl]amino]prop-2-enyl]-5-(1-dibenzofuran-2-ylethylamino)pyrimidin-4-one
CID 170789464
2-dibenzofuran-2-yl-N-methylpropanamide
CID 163614988
N-(2-benzoylphenyl)-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetamide
CID 9376956
2-[1-(3-chloro-4-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)acetamide
CID 75497285
3-buta-2,3-dienyl-5-(dibenzofuran-2-ylmethylamino)-2-[(4E,6Z)-3-methylocta-4,6-dien-4-yl]pyrimidin-4-one;(E)-3-(4-butan-2-yl-3-pyridinyl)-N,2-dimethylprop-2-en-1-amine
CID 170789183
3-[(2S)-1-cyclopropylidenepropan-2-yl]-5-(1-dibenzofuran-2-ylethylamino)-2-(2-fluorophenyl)pyrimidin-4-one
CID 170789374
N-(1-dibenzofuran-2-ylpropyl)-2,3,4,5-tetrahydropyridin-6-amine
CID 19771647

Frequently Asked Questions

What is the IUPAC name of 2-(1-dibenzofuran-2-ylethylamino)-N-(2-fluorobenzenecarboximidoyl)-N-(2-oxoethyl)acetamide;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine?
The IUPAC name of 2-(1-dibenzofuran-2-ylethylamino)-N-(2-fluorobenzenecarboximidoyl)-N-(2-oxoethyl)acetamide;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine (CID 170789362) is 2-(1-dibenzofuran-2-ylethylamino)-N-(2-fluorobenzenecarboximidoyl)-N-(2-oxoethyl)acetamide;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine.
What is the SMILES notation for 2-(1-dibenzofuran-2-ylethylamino)-N-(2-fluorobenzenecarboximidoyl)-N-(2-oxoethyl)acetamide;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine?
The canonical SMILES for 2-(1-dibenzofuran-2-ylethylamino)-N-(2-fluorobenzenecarboximidoyl)-N-(2-oxoethyl)acetamide;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine is CCCc1ccncc1/C=C(\C)CNC.[H]/N=C(\c1ccccc1F)N(CC=O)C(=O)CNC(C)c1ccc2oc3ccccc3c2c1.
What is the InChIKey of 2-(1-dibenzofuran-2-ylethylamino)-N-(2-fluorobenzenecarboximidoyl)-N-(2-oxoethyl)acetamide;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine?
The InChIKey is AQHHBNRQTXCEEQ-JHFKLIAQSA-N. The full InChI is InChI=1S/C25H22FN3O3.C13H20N2/c1-16(17-10-11-23-20(14-17)18-6-3-5-9-22(18)32-23)28-15-24(31)29(12-13-30)25(27)19-7-2-4-8-21(19)26;1-4-5-12-6-7-15-10-13(12)8-11(2)9-14-3/h2-11,13-14,16,27-28H,12,15H2,1H3;6-8,10,14H,4-5,9H2,1-3H3/b27-25+;11-8+.
What are the key properties of 2-(1-dibenzofuran-2-ylethylamino)-N-(2-fluorobenzenecarboximidoyl)-N-(2-oxoethyl)acetamide;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine?
2-(1-dibenzofuran-2-ylethylamino)-N-(2-fluorobenzenecarboximidoyl)-N-(2-oxoethyl)acetamide;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine has a molecular weight of 635.78 g/mol, XLogP of 7.09, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-dibenzofuran-2-ylethylamino)-N-(2-fluorobenzenecarboximidoyl)-N-(2-oxoethyl)acetamide;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine is sourced from PubChem (CID 170789362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).