2-(methylamino)-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone

C19H25NO — CID 98161313

IUPAC2-(methylamino)-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone
SMILESCNCC(=O)C12C[C@H]3C[C@H](C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C19H25NO/c1-20-12-17(21)19-10-14-7-15(11-19)9-18(8-14,13-19)16-5-3-2-4-6-16/h2-6,14-15,20H,7-13H2,1H3/t14-,15-,18?,19?/m0/s1
InChIKeyZJZVRPGENAAQNC-GKVPXEHWSA-N
MW283.41 g/mol
LogP3.31
Rot. Bonds4

About 2-(methylamino)-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone

2-(methylamino)-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone (PubChem CID 98161313) has the molecular formula C19H25NO and a molecular weight of 283.41 g/mol. Its IUPAC name is 2-(methylamino)-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone.

Molecular Properties

Compound Name2-(methylamino)-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone
PubChem CID98161313
Molecular FormulaC19H25NO
Molecular Weight283.41 g/mol
Exact Mass283.19
IUPAC Name2-(methylamino)-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone
SMILESCNCC(=O)C12C[C@H]3C[C@H](C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C19H25NO/c1-20-12-17(21)19-10-14-7-15(11-19)9-18(8-14,13-19)16-5-3-2-4-6-16/h2-6,14-15,20H,7-13H2,1H3/t14-,15-,18?,19?/m0/s1
InChIKeyZJZVRPGENAAQNC-GKVPXEHWSA-N
XLogP3.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5S,7S)-3-phenyladamantane-1-carboxylic acid
CID 98062703
2-(4-methylpiperazin-1-yl)-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone
CID 98163076
1-[(5S,7R)-3-phenyl-1-adamantyl]-2-piperidin-1-ium-1-ylethanone
CID 7471204
(5R,7R)-3-phenyl-N-prop-2-enyladamantane-1-carboxamide
CID 98185678
2-morpholin-4-yl-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone
CID 98161318
2-morpholin-4-yl-1-[(5R,7R)-3-phenyl-1-adamantyl]ethanone
CID 98161319
(4-methylpiperidin-1-yl)-[(5S,7R)-3-phenyl-1-adamantyl]methanone
CID 52510430
(2-amino-2-oxoethyl) (5S,7S)-3-phenyladamantane-1-carboxylate
CID 98406265
[(2S)-1-methoxy-1-oxopropan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate
CID 27919005
azepan-1-yl-[(5S,7R)-3-phenyl-1-adamantyl]methanone
CID 52510423
3-phenyl-N-(thiophen-2-ylmethyl)adamantane-1-carboxamide
CID 52990919
azane;deuterioethane;methane;3-phenyladamantane-1-carboxamide;3-phenyladamantane-1-carboxylic acid
CID 158928866

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone?
The IUPAC name of 2-(methylamino)-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone (CID 98161313) is 2-(methylamino)-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone.
What is the SMILES notation for 2-(methylamino)-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone?
The canonical SMILES for 2-(methylamino)-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone is CNCC(=O)C12C[C@H]3C[C@H](C1)CC(c1ccccc1)(C3)C2.
What is the InChIKey of 2-(methylamino)-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone?
The InChIKey is ZJZVRPGENAAQNC-GKVPXEHWSA-N. The full InChI is InChI=1S/C19H25NO/c1-20-12-17(21)19-10-14-7-15(11-19)9-18(8-14,13-19)16-5-3-2-4-6-16/h2-6,14-15,20H,7-13H2,1H3/t14-,15-,18?,19?/m0/s1.
What are the key properties of 2-(methylamino)-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone?
2-(methylamino)-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone has a molecular weight of 283.41 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone is sourced from PubChem (CID 98161313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).