N-[2-(5-carbamimidoyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]-2-(4-methoxyphenyl)-4-oxobutanamide

C22H25N3O4 — CID 18182554

IUPACN-[2-(5-carbamimidoyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]-2-(4-methoxyphenyl)-4-oxobutanamide
SMILES[H]/N=C(\N)c1ccc2c(c1)C(CCNC(=O)C(CC=O)c1ccc(OC)cc1)CO2
InChIInChI=1S/C22H25N3O4/c1-28-17-5-2-14(3-6-17)18(9-11-26)22(27)25-10-8-16-13-29-20-7-4-15(21(23)24)12-19(16)20/h2-7,11-12,16,18H,8-10,13H2,1H3,(H3,23,24)(H,25,27)
InChIKeyMEGZLHDWKJPNFM-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.33
Rot. Bonds9

About N-[2-(5-carbamimidoyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]-2-(4-methoxyphenyl)-4-oxobutanamide

N-[2-(5-carbamimidoyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]-2-(4-methoxyphenyl)-4-oxobutanamide (PubChem CID 18182554) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[2-(5-carbamimidoyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]-2-(4-methoxyphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[2-(5-carbamimidoyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]-2-(4-methoxyphenyl)-4-oxobutanamide
PubChem CID18182554
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC NameN-[2-(5-carbamimidoyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]-2-(4-methoxyphenyl)-4-oxobutanamide
SMILES[H]/N=C(\N)c1ccc2c(c1)C(CCNC(=O)C(CC=O)c1ccc(OC)cc1)CO2
InChIInChI=1S/C22H25N3O4/c1-28-17-5-2-14(3-6-17)18(9-11-26)22(27)25-10-8-16-13-29-20-7-4-15(21(23)24)12-19(16)20/h2-7,11-12,16,18H,8-10,13H2,1H3,(H3,23,24)(H,25,27)
InChIKeyMEGZLHDWKJPNFM-UHFFFAOYSA-N
XLogP2.33
TPSA114.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-[2-(5-carbamimidoyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-phenylpropanamide
CID 90956032
3-(2-aminoethyl)-2,3-dihydro-1-benzofuran-5-carboximidamide
CID 154235162
2-(5-methoxy-2,3-dihydro-1-benzofuran-3-yl)ethylcarbamic acid
CID 68730092
2-[(3S)-5-methoxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 129361652
1-(5-methoxy-2,3-dihydro-1-benzofuran-3-yl)propan-2-one
CID 117202321
3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoic acid
CID 70279078
1-(5-methoxy-2,3-dihydro-1-benzofuran-3-yl)-N-methylpropan-2-amine
CID 117202343
dimethyl 2-[1-(4-methoxyphenyl)-3-oxopropyl]propanedioate
CID 132581171
(4-carbamimidoylphenyl) 4-methoxybenzoate;hydrochloride
CID 138961462
O-[(5-methoxy-2,3-dihydro-1-benzofuran-3-yl)methyl]hydroxylamine
CID 117202333
4-(4-methoxyanilino)-3-methylbenzenecarboximidamide
CID 123739747
7-carbamimidoyl-N-(3,5-dimethoxyphenyl)naphthalene-2-carboxamide
CID 10291466

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-carbamimidoyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]-2-(4-methoxyphenyl)-4-oxobutanamide?
The IUPAC name of N-[2-(5-carbamimidoyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]-2-(4-methoxyphenyl)-4-oxobutanamide (CID 18182554) is N-[2-(5-carbamimidoyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]-2-(4-methoxyphenyl)-4-oxobutanamide.
What is the SMILES notation for N-[2-(5-carbamimidoyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]-2-(4-methoxyphenyl)-4-oxobutanamide?
The canonical SMILES for N-[2-(5-carbamimidoyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]-2-(4-methoxyphenyl)-4-oxobutanamide is [H]/N=C(\N)c1ccc2c(c1)C(CCNC(=O)C(CC=O)c1ccc(OC)cc1)CO2.
What is the InChIKey of N-[2-(5-carbamimidoyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]-2-(4-methoxyphenyl)-4-oxobutanamide?
The InChIKey is MEGZLHDWKJPNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-28-17-5-2-14(3-6-17)18(9-11-26)22(27)25-10-8-16-13-29-20-7-4-15(21(23)24)12-19(16)20/h2-7,11-12,16,18H,8-10,13H2,1H3,(H3,23,24)(H,25,27).
What are the key properties of N-[2-(5-carbamimidoyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]-2-(4-methoxyphenyl)-4-oxobutanamide?
N-[2-(5-carbamimidoyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]-2-(4-methoxyphenyl)-4-oxobutanamide has a molecular weight of 395.46 g/mol, XLogP of 2.33, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-carbamimidoyl-2,3-dihydro-1-benzofuran-3-yl)ethyl]-2-(4-methoxyphenyl)-4-oxobutanamide is sourced from PubChem (CID 18182554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).