N-[(3S)-3-[benzoyl(methyl)amino]-4-phenylbutyl]-2,3-dihydro-1-benzofuran-7-carboxamide

C27H28N2O3 — CID 59475141

IUPACN-[(3S)-3-[benzoyl(methyl)amino]-4-phenylbutyl]-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESCN(C(=O)c1ccccc1)[C@H](CCNC(=O)c1cccc2c1OCC2)Cc1ccccc1
InChIInChI=1S/C27H28N2O3/c1-29(27(31)22-11-6-3-7-12-22)23(19-20-9-4-2-5-10-20)15-17-28-26(30)24-14-8-13-21-16-18-32-25(21)24/h2-14,23H,15-19H2,1H3,(H,28,30)/t23-/m1/s1
InChIKeyAADPXOVJHJOFOB-HSZRJFAPSA-N
MW428.53 g/mol
LogP4.12
Rot. Bonds8

About N-[(3S)-3-[benzoyl(methyl)amino]-4-phenylbutyl]-2,3-dihydro-1-benzofuran-7-carboxamide

N-[(3S)-3-[benzoyl(methyl)amino]-4-phenylbutyl]-2,3-dihydro-1-benzofuran-7-carboxamide (PubChem CID 59475141) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is N-[(3S)-3-[benzoyl(methyl)amino]-4-phenylbutyl]-2,3-dihydro-1-benzofuran-7-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3-[benzoyl(methyl)amino]-4-phenylbutyl]-2,3-dihydro-1-benzofuran-7-carboxamide
PubChem CID59475141
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC NameN-[(3S)-3-[benzoyl(methyl)amino]-4-phenylbutyl]-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESCN(C(=O)c1ccccc1)[C@H](CCNC(=O)c1cccc2c1OCC2)Cc1ccccc1
InChIInChI=1S/C27H28N2O3/c1-29(27(31)22-11-6-3-7-12-22)23(19-20-9-4-2-5-10-20)15-17-28-26(30)24-14-8-13-21-16-18-32-25(21)24/h2-14,23H,15-19H2,1H3,(H,28,30)/t23-/m1/s1
InChIKeyAADPXOVJHJOFOB-HSZRJFAPSA-N
XLogP4.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[benzoyl(methyl)amino]-4-phenylbutyl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The IUPAC name of N-[(3S)-3-[benzoyl(methyl)amino]-4-phenylbutyl]-2,3-dihydro-1-benzofuran-7-carboxamide (CID 59475141) is N-[(3S)-3-[benzoyl(methyl)amino]-4-phenylbutyl]-2,3-dihydro-1-benzofuran-7-carboxamide.
What is the SMILES notation for N-[(3S)-3-[benzoyl(methyl)amino]-4-phenylbutyl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The canonical SMILES for N-[(3S)-3-[benzoyl(methyl)amino]-4-phenylbutyl]-2,3-dihydro-1-benzofuran-7-carboxamide is CN(C(=O)c1ccccc1)[C@H](CCNC(=O)c1cccc2c1OCC2)Cc1ccccc1.
What is the InChIKey of N-[(3S)-3-[benzoyl(methyl)amino]-4-phenylbutyl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The InChIKey is AADPXOVJHJOFOB-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-29(27(31)22-11-6-3-7-12-22)23(19-20-9-4-2-5-10-20)15-17-28-26(30)24-14-8-13-21-16-18-32-25(21)24/h2-14,23H,15-19H2,1H3,(H,28,30)/t23-/m1/s1.
What are the key properties of N-[(3S)-3-[benzoyl(methyl)amino]-4-phenylbutyl]-2,3-dihydro-1-benzofuran-7-carboxamide?
N-[(3S)-3-[benzoyl(methyl)amino]-4-phenylbutyl]-2,3-dihydro-1-benzofuran-7-carboxamide has a molecular weight of 428.53 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-[benzoyl(methyl)amino]-4-phenylbutyl]-2,3-dihydro-1-benzofuran-7-carboxamide is sourced from PubChem (CID 59475141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).