(2S)-2-[4-(1-adamantyl)anilino]-N-cyclohexylpropanamide

C25H36N2O — CID 7928871

IUPAC(2S)-2-[4-(1-adamantyl)anilino]-N-cyclohexylpropanamide
SMILESC[C@H](Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)NC1CCCCC1
InChIInChI=1S/C25H36N2O/c1-17(24(28)27-22-5-3-2-4-6-22)26-23-9-7-21(8-10-23)25-14-18-11-19(15-25)13-20(12-18)16-25/h7-10,17-20,22,26H,2-6,11-16H2,1H3,(H,27,28)/t17-,18?,19?,20?,25?/m0/s1
InChIKeyMHLRKYLLANVVER-SELVFMLMSA-N
MW380.58 g/mol
LogP5.40
Rot. Bonds5

About (2S)-2-[4-(1-adamantyl)anilino]-N-cyclohexylpropanamide

(2S)-2-[4-(1-adamantyl)anilino]-N-cyclohexylpropanamide (PubChem CID 7928871) has the molecular formula C25H36N2O and a molecular weight of 380.58 g/mol. Its IUPAC name is (2S)-2-[4-(1-adamantyl)anilino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2S)-2-[4-(1-adamantyl)anilino]-N-cyclohexylpropanamide
PubChem CID7928871
Molecular FormulaC25H36N2O
Molecular Weight380.58 g/mol
Exact Mass380.28
IUPAC Name(2S)-2-[4-(1-adamantyl)anilino]-N-cyclohexylpropanamide
SMILESC[C@H](Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)NC1CCCCC1
InChIInChI=1S/C25H36N2O/c1-17(24(28)27-22-5-3-2-4-6-22)26-23-9-7-21(8-10-23)25-14-18-11-19(15-25)13-20(12-18)16-25/h7-10,17-20,22,26H,2-6,11-16H2,1H3,(H,27,28)/t17-,18?,19?,20?,25?/m0/s1
InChIKeyMHLRKYLLANVVER-SELVFMLMSA-N
XLogP5.40
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.58
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(4-bromoanilino)-N-cyclopentylpropanamide
CID 8005833
N-cyclopropyl-2-(4-methylanilino)propanamide
CID 43085895
N-cyclohexyl-2-(3,5-dimethylanilino)propanamide
CID 43083597
N-cyclopropyl-2-(4-iodoanilino)propanamide
CID 43086001
(2S)-2-(4-bromo-3-methylanilino)-N-cyclohexylpropanamide
CID 7043625
2-(3-chloro-4-fluoroanilino)-N-cyclohexylpropanamide
CID 78907261
4-N-[4-(1-adamantyl)phenyl]-4-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine
CID 155134191
(2S)-2-(3-acetamidoanilino)-N-cyclohexylpropanamide
CID 40680935
N-cyclohexyl-2-(3-fluoroanilino)propanamide
CID 43083427
3-[[1-(cyclohexylamino)-1-oxopropan-2-yl]amino]benzamide
CID 103600833
4-[[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-N-(4-ethoxyphenyl)benzamide
CID 2420633
N-cyclohexyl-2-(3-fluoro-5-methylanilino)propanamide
CID 79055402

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(1-adamantyl)anilino]-N-cyclohexylpropanamide?
The IUPAC name of (2S)-2-[4-(1-adamantyl)anilino]-N-cyclohexylpropanamide (CID 7928871) is (2S)-2-[4-(1-adamantyl)anilino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2S)-2-[4-(1-adamantyl)anilino]-N-cyclohexylpropanamide?
The canonical SMILES for (2S)-2-[4-(1-adamantyl)anilino]-N-cyclohexylpropanamide is C[C@H](Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)NC1CCCCC1.
What is the InChIKey of (2S)-2-[4-(1-adamantyl)anilino]-N-cyclohexylpropanamide?
The InChIKey is MHLRKYLLANVVER-SELVFMLMSA-N. The full InChI is InChI=1S/C25H36N2O/c1-17(24(28)27-22-5-3-2-4-6-22)26-23-9-7-21(8-10-23)25-14-18-11-19(15-25)13-20(12-18)16-25/h7-10,17-20,22,26H,2-6,11-16H2,1H3,(H,27,28)/t17-,18?,19?,20?,25?/m0/s1.
What are the key properties of (2S)-2-[4-(1-adamantyl)anilino]-N-cyclohexylpropanamide?
(2S)-2-[4-(1-adamantyl)anilino]-N-cyclohexylpropanamide has a molecular weight of 380.58 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(1-adamantyl)anilino]-N-cyclohexylpropanamide is sourced from PubChem (CID 7928871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).