N-[2-(5-carbamimidoyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-phenylpropanamide

C20H23N3O2 — CID 90956032

IUPACN-[2-(5-carbamimidoyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-phenylpropanamide
SMILES[H]/N=C(\N)c1ccc2c(c1)C(CCNC(=O)CCc1ccccc1)CO2
InChIInChI=1S/C20H23N3O2/c21-20(22)15-7-8-18-17(12-15)16(13-25-18)10-11-23-19(24)9-6-14-4-2-1-3-5-14/h1-5,7-8,12,16H,6,9-11,13H2,(H3,21,22)(H,23,24)
InChIKeyLRXPAJQGVBQMAU-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.59
Rot. Bonds7

About N-[2-(5-carbamimidoyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-phenylpropanamide

N-[2-(5-carbamimidoyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-phenylpropanamide (PubChem CID 90956032) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is N-[2-(5-carbamimidoyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[2-(5-carbamimidoyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-phenylpropanamide
PubChem CID90956032
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC NameN-[2-(5-carbamimidoyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-phenylpropanamide
SMILES[H]/N=C(\N)c1ccc2c(c1)C(CCNC(=O)CCc1ccccc1)CO2
InChIInChI=1S/C20H23N3O2/c21-20(22)15-7-8-18-17(12-15)16(13-25-18)10-11-23-19(24)9-6-14-4-2-1-3-5-14/h1-5,7-8,12,16H,6,9-11,13H2,(H3,21,22)(H,23,24)
InChIKeyLRXPAJQGVBQMAU-UHFFFAOYSA-N
XLogP2.59
TPSA88.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminoethyl)-2,3-dihydro-1-benzofuran-5-carboximidamide
CID 154235162
N-[2-(5-carbamimidoyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]-2-(4-methoxyphenyl)-4-oxobutanamide
CID 18182554
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-phenylpropyl)propanamide
CID 31946678
(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid
CID 15391509
4-[2-[4-(4-carbamimidoylphenyl)phenyl]ethylamino]-4-oxobutanoic acid
CID 54094815
N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-3-phenylpropanamide
CID 110370617
2-(5-methoxy-2,3-dihydro-1-benzofuran-3-yl)ethylcarbamic acid
CID 68730092
4-amino-3-(2-phenylethylamino)benzenecarboximidamide;hydrochloride
CID 22125505
(3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-oxo-4-(2-phenylethylamino)butanoic acid
CID 57170787
N-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-3-phenylpropanamide
CID 113055114
N-[2-(3-phenylpropanoylamino)ethyl]butanamide
CID 108573772
N-(cyclopropylmethyl)-3-phenylpropanamide
CID 51076426

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-carbamimidoyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-phenylpropanamide?
The IUPAC name of N-[2-(5-carbamimidoyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-phenylpropanamide (CID 90956032) is N-[2-(5-carbamimidoyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-phenylpropanamide.
What is the SMILES notation for N-[2-(5-carbamimidoyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-phenylpropanamide?
The canonical SMILES for N-[2-(5-carbamimidoyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-phenylpropanamide is [H]/N=C(\N)c1ccc2c(c1)C(CCNC(=O)CCc1ccccc1)CO2.
What is the InChIKey of N-[2-(5-carbamimidoyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-phenylpropanamide?
The InChIKey is LRXPAJQGVBQMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c21-20(22)15-7-8-18-17(12-15)16(13-25-18)10-11-23-19(24)9-6-14-4-2-1-3-5-14/h1-5,7-8,12,16H,6,9-11,13H2,(H3,21,22)(H,23,24).
What are the key properties of N-[2-(5-carbamimidoyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-phenylpropanamide?
N-[2-(5-carbamimidoyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-phenylpropanamide has a molecular weight of 337.42 g/mol, XLogP of 2.59, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-carbamimidoyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-phenylpropanamide is sourced from PubChem (CID 90956032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).