cis-(1S,2R)-N-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-2-(3-methylphenyl)cyclopropane-1-carboxamide

C21H23NO2 — CID 124859583

IUPACcis-(1S,2R)-N-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-2-(3-methylphenyl)cyclopropane-1-carboxamide
SMILESCc1cccc([C@@H]2C[C@@H]2C(=O)N[C@@H](C)[C@H]2COc3ccccc32)c1
InChIInChI=1S/C21H23NO2/c1-13-6-5-7-15(10-13)17-11-18(17)21(23)22-14(2)19-12-24-20-9-4-3-8-16(19)20/h3-10,14,17-19H,11-12H2,1-2H3,(H,22,23)/t14-,17-,18-,19+/m0/s1
InChIKeyDMQJDKSIQNETFL-UDTPNQRGSA-N
MW321.42 g/mol
LogP3.78
Rot. Bonds4

About cis-(1S,2R)-N-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-2-(3-methylphenyl)cyclopropane-1-carboxamide

cis-(1S,2R)-N-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-2-(3-methylphenyl)cyclopropane-1-carboxamide (PubChem CID 124859583) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is cis-(1S,2R)-N-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-2-(3-methylphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-2-(3-methylphenyl)cyclopropane-1-carboxamide
PubChem CID124859583
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Namecis-(1S,2R)-N-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-2-(3-methylphenyl)cyclopropane-1-carboxamide
SMILESCc1cccc([C@@H]2C[C@@H]2C(=O)N[C@@H](C)[C@H]2COc3ccccc32)c1
InChIInChI=1S/C21H23NO2/c1-13-6-5-7-15(10-13)17-11-18(17)21(23)22-14(2)19-12-24-20-9-4-3-8-16(19)20/h3-10,14,17-19H,11-12H2,1-2H3,(H,22,23)/t14-,17-,18-,19+/m0/s1
InChIKeyDMQJDKSIQNETFL-UDTPNQRGSA-N
XLogP3.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-2-(3-methylphenyl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-2-(3-methylphenyl)cyclopropane-1-carboxamide (CID 124859583) is cis-(1S,2R)-N-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-2-(3-methylphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-2-(3-methylphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-2-(3-methylphenyl)cyclopropane-1-carboxamide is Cc1cccc([C@@H]2C[C@@H]2C(=O)N[C@@H](C)[C@H]2COc3ccccc32)c1.
What is the InChIKey of cis-(1S,2R)-N-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-2-(3-methylphenyl)cyclopropane-1-carboxamide?
The InChIKey is DMQJDKSIQNETFL-UDTPNQRGSA-N. The full InChI is InChI=1S/C21H23NO2/c1-13-6-5-7-15(10-13)17-11-18(17)21(23)22-14(2)19-12-24-20-9-4-3-8-16(19)20/h3-10,14,17-19H,11-12H2,1-2H3,(H,22,23)/t14-,17-,18-,19+/m0/s1.
What are the key properties of cis-(1S,2R)-N-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-2-(3-methylphenyl)cyclopropane-1-carboxamide?
cis-(1S,2R)-N-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-2-(3-methylphenyl)cyclopropane-1-carboxamide has a molecular weight of 321.42 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-2-(3-methylphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 124859583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).