(5R,7R)-3-(4-methoxyphenyl)-N-propan-2-yladamantane-1-carboxamide

C21H29NO2 — CID 98138085

IUPAC(5R,7R)-3-(4-methoxyphenyl)-N-propan-2-yladamantane-1-carboxamide
SMILESCOc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)NC(C)C)(C4)C2)C3)cc1
InChIInChI=1S/C21H29NO2/c1-14(2)22-19(23)21-11-15-8-16(12-21)10-20(9-15,13-21)17-4-6-18(24-3)7-5-17/h4-7,14-16H,8-13H2,1-3H3,(H,22,23)/t15-,16-,20?,21?/m1/s1
InChIKeyQBXCGSSUJJREPT-AJHHTPGJSA-N
MW327.47 g/mol
LogP4.06
Rot. Bonds4

About (5R,7R)-3-(4-methoxyphenyl)-N-propan-2-yladamantane-1-carboxamide

(5R,7R)-3-(4-methoxyphenyl)-N-propan-2-yladamantane-1-carboxamide (PubChem CID 98138085) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is (5R,7R)-3-(4-methoxyphenyl)-N-propan-2-yladamantane-1-carboxamide.

Molecular Properties

Compound Name(5R,7R)-3-(4-methoxyphenyl)-N-propan-2-yladamantane-1-carboxamide
PubChem CID98138085
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name(5R,7R)-3-(4-methoxyphenyl)-N-propan-2-yladamantane-1-carboxamide
SMILESCOc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)NC(C)C)(C4)C2)C3)cc1
InChIInChI=1S/C21H29NO2/c1-14(2)22-19(23)21-11-15-8-16(12-21)10-20(9-15,13-21)17-4-6-18(24-3)7-5-17/h4-7,14-16H,8-13H2,1-3H3,(H,22,23)/t15-,16-,20?,21?/m1/s1
InChIKeyQBXCGSSUJJREPT-AJHHTPGJSA-N
XLogP4.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5S,7R)-3-(4-methoxyphenyl)-N-[(2S)-1-methoxypropan-2-yl]adamantane-1-carboxamide
CID 34835207
(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxylic acid
CID 98044309
(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxamide
CID 98079985
N-(4-methoxyphenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 2835994
3-(4-methoxyphenyl)-N-piperidin-4-yladamantane-1-carboxamide
CID 130269489
N-(2-cyclopropyl-2-oxoethyl)-3-(4-methoxyphenyl)adamantane-1-carboxamide
CID 127816461
2-[[3-(4-methoxyphenyl)adamantane-1-carbonyl]amino]benzoic acid
CID 23735496
3-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)adamantane-1-carboxamide
CID 24536593
2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid
CID 6591742
(5R,7R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-(4-methylphenyl)adamantane-1-carboxamide
CID 98144224
(2S)-2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid
CID 2133286
methyl (2S)-2-[[(5R,7R)-3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate
CID 98144150

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-3-(4-methoxyphenyl)-N-propan-2-yladamantane-1-carboxamide?
The IUPAC name of (5R,7R)-3-(4-methoxyphenyl)-N-propan-2-yladamantane-1-carboxamide (CID 98138085) is (5R,7R)-3-(4-methoxyphenyl)-N-propan-2-yladamantane-1-carboxamide.
What is the SMILES notation for (5R,7R)-3-(4-methoxyphenyl)-N-propan-2-yladamantane-1-carboxamide?
The canonical SMILES for (5R,7R)-3-(4-methoxyphenyl)-N-propan-2-yladamantane-1-carboxamide is COc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)NC(C)C)(C4)C2)C3)cc1.
What is the InChIKey of (5R,7R)-3-(4-methoxyphenyl)-N-propan-2-yladamantane-1-carboxamide?
The InChIKey is QBXCGSSUJJREPT-AJHHTPGJSA-N. The full InChI is InChI=1S/C21H29NO2/c1-14(2)22-19(23)21-11-15-8-16(12-21)10-20(9-15,13-21)17-4-6-18(24-3)7-5-17/h4-7,14-16H,8-13H2,1-3H3,(H,22,23)/t15-,16-,20?,21?/m1/s1.
What are the key properties of (5R,7R)-3-(4-methoxyphenyl)-N-propan-2-yladamantane-1-carboxamide?
(5R,7R)-3-(4-methoxyphenyl)-N-propan-2-yladamantane-1-carboxamide has a molecular weight of 327.47 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-3-(4-methoxyphenyl)-N-propan-2-yladamantane-1-carboxamide is sourced from PubChem (CID 98138085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).