(3S,5S)-N-[(4-hydroxyphenyl)methyl]-3,5-dimethyladamantane-1-carboxamide

C20H27NO2 — CID 98237435

IUPAC(3S,5S)-N-[(4-hydroxyphenyl)methyl]-3,5-dimethyladamantane-1-carboxamide
SMILESC[C@@]12CC3CC(C(=O)NCc4ccc(O)cc4)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C20H27NO2/c1-18-7-15-8-19(2,11-18)13-20(9-15,12-18)17(23)21-10-14-3-5-16(22)6-4-14/h3-6,15,22H,7-13H2,1-2H3,(H,21,23)/t15?,18-,19-,20?/m0/s1
InChIKeyADUDRTZOORYSKQ-DSOJJBLGSA-N
MW313.44 g/mol
LogP4.01
Rot. Bonds3

About (3S,5S)-N-[(4-hydroxyphenyl)methyl]-3,5-dimethyladamantane-1-carboxamide

(3S,5S)-N-[(4-hydroxyphenyl)methyl]-3,5-dimethyladamantane-1-carboxamide (PubChem CID 98237435) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is (3S,5S)-N-[(4-hydroxyphenyl)methyl]-3,5-dimethyladamantane-1-carboxamide.

Molecular Properties

Compound Name(3S,5S)-N-[(4-hydroxyphenyl)methyl]-3,5-dimethyladamantane-1-carboxamide
PubChem CID98237435
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name(3S,5S)-N-[(4-hydroxyphenyl)methyl]-3,5-dimethyladamantane-1-carboxamide
SMILESC[C@@]12CC3CC(C(=O)NCc4ccc(O)cc4)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C20H27NO2/c1-18-7-15-8-19(2,11-18)13-20(9-15,12-18)17(23)21-10-14-3-5-16(22)6-4-14/h3-6,15,22H,7-13H2,1-2H3,(H,21,23)/t15?,18-,19-,20?/m0/s1
InChIKeyADUDRTZOORYSKQ-DSOJJBLGSA-N
XLogP4.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-N-[(4-hydroxyphenyl)methyl]-3,5-dimethyladamantane-1-carboxamide?
The IUPAC name of (3S,5S)-N-[(4-hydroxyphenyl)methyl]-3,5-dimethyladamantane-1-carboxamide (CID 98237435) is (3S,5S)-N-[(4-hydroxyphenyl)methyl]-3,5-dimethyladamantane-1-carboxamide.
What is the SMILES notation for (3S,5S)-N-[(4-hydroxyphenyl)methyl]-3,5-dimethyladamantane-1-carboxamide?
The canonical SMILES for (3S,5S)-N-[(4-hydroxyphenyl)methyl]-3,5-dimethyladamantane-1-carboxamide is C[C@@]12CC3CC(C(=O)NCc4ccc(O)cc4)(C1)C[C@@](C)(C3)C2.
What is the InChIKey of (3S,5S)-N-[(4-hydroxyphenyl)methyl]-3,5-dimethyladamantane-1-carboxamide?
The InChIKey is ADUDRTZOORYSKQ-DSOJJBLGSA-N. The full InChI is InChI=1S/C20H27NO2/c1-18-7-15-8-19(2,11-18)13-20(9-15,12-18)17(23)21-10-14-3-5-16(22)6-4-14/h3-6,15,22H,7-13H2,1-2H3,(H,21,23)/t15?,18-,19-,20?/m0/s1.
What are the key properties of (3S,5S)-N-[(4-hydroxyphenyl)methyl]-3,5-dimethyladamantane-1-carboxamide?
(3S,5S)-N-[(4-hydroxyphenyl)methyl]-3,5-dimethyladamantane-1-carboxamide has a molecular weight of 313.44 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-N-[(4-hydroxyphenyl)methyl]-3,5-dimethyladamantane-1-carboxamide is sourced from PubChem (CID 98237435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).