N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]adamantane-1-carboxamide

C21H27NO3 — CID 97042470

IUPACN-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]adamantane-1-carboxamide
SMILESO=C(NC[C@@H](O)c1ccc2c(c1)CCO2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27NO3/c23-18(16-1-2-19-17(8-16)3-4-25-19)12-22-20(24)21-9-13-5-14(10-21)7-15(6-13)11-21/h1-2,8,13-15,18,23H,3-7,9-12H2,(H,22,24)/t13?,14?,15?,18-,21?/m1/s1
InChIKeyZISZCHHXSFXVPC-YXSDIZSPSA-N
MW341.45 g/mol
LogP2.99
Rot. Bonds4

About N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]adamantane-1-carboxamide

N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]adamantane-1-carboxamide (PubChem CID 97042470) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]adamantane-1-carboxamide
PubChem CID97042470
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC NameN-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]adamantane-1-carboxamide
SMILESO=C(NC[C@@H](O)c1ccc2c(c1)CCO2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27NO3/c23-18(16-1-2-19-17(8-16)3-4-25-19)12-22-20(24)21-9-13-5-14(10-21)7-15(6-13)11-21/h1-2,8,13-15,18,23H,3-7,9-12H2,(H,22,24)/t13?,14?,15?,18-,21?/m1/s1
InChIKeyZISZCHHXSFXVPC-YXSDIZSPSA-N
XLogP2.99
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]adamantane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]adamantane-1-carboxamide
CID 90557931
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]cyclobutanecarboxamide
CID 90580681
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-3-methylbutanamide
CID 90580682
ethyl N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]carbamate
CID 71803417
N-[(2R)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N'-(2,2,2-trifluoroethyl)oxamide
CID 97042537
N'-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N-[(4-methylphenyl)methyl]oxamide
CID 90580935
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2-(4-phenylphenyl)acetamide
CID 90580796
5-chloro-N-[(2R)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]thiophene-2-carboxamide
CID 97042443
1-benzhydryl-3-[(2R)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]urea
CID 97105782
N'-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N-(thiophen-2-ylmethyl)oxamide
CID 97042531
N-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]adamantane-1-carboxamide
CID 95368190
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 90580828

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]adamantane-1-carboxamide?
The IUPAC name of N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]adamantane-1-carboxamide (CID 97042470) is N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]adamantane-1-carboxamide?
The canonical SMILES for N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]adamantane-1-carboxamide is O=C(NC[C@@H](O)c1ccc2c(c1)CCO2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]adamantane-1-carboxamide?
The InChIKey is ZISZCHHXSFXVPC-YXSDIZSPSA-N. The full InChI is InChI=1S/C21H27NO3/c23-18(16-1-2-19-17(8-16)3-4-25-19)12-22-20(24)21-9-13-5-14(10-21)7-15(6-13)11-21/h1-2,8,13-15,18,23H,3-7,9-12H2,(H,22,24)/t13?,14?,15?,18-,21?/m1/s1.
What are the key properties of N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]adamantane-1-carboxamide?
N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]adamantane-1-carboxamide has a molecular weight of 341.45 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]adamantane-1-carboxamide is sourced from PubChem (CID 97042470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).