1-adamantyl-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]azanium

C19H26ClN2O+ — CID 9358471

IUPAC1-adamantyl-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]azanium
SMILESC[C@@H]([NH2+]C12CC3CC(CC(C3)C1)C2)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C19H25ClN2O/c1-12(18(23)21-17-4-2-3-16(20)8-17)22-19-9-13-5-14(10-19)7-15(6-13)11-19/h2-4,8,12-15,22H,5-7,9-11H2,1H3,(H,21,23)/p+1/t12-,13?,14?,15?,19?/m1/s1
InChIKeyKDZLUQVJTZSJOY-XUXNNNHQSA-O
MW333.88 g/mol
LogP3.20
Rot. Bonds4

About 1-adamantyl-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]azanium

1-adamantyl-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]azanium (PubChem CID 9358471) has the molecular formula C19H26ClN2O+ and a molecular weight of 333.88 g/mol. Its IUPAC name is 1-adamantyl-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name1-adamantyl-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]azanium
PubChem CID9358471
Molecular FormulaC19H26ClN2O+
Molecular Weight333.88 g/mol
Exact Mass333.17
IUPAC Name1-adamantyl-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]azanium
SMILESC[C@@H]([NH2+]C12CC3CC(CC(C3)C1)C2)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C19H25ClN2O/c1-12(18(23)21-17-4-2-3-16(20)8-17)22-19-9-13-5-14(10-19)7-15(6-13)11-19/h2-4,8,12-15,22H,5-7,9-11H2,1H3,(H,21,23)/p+1/t12-,13?,14?,15?,19?/m1/s1
InChIKeyKDZLUQVJTZSJOY-XUXNNNHQSA-O
XLogP3.20
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.88
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-adamantyl-[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]azanium
CID 9358447
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]-cyclohexylazanium
CID 7928366
(2S)-2-chloro-N-(3-chlorophenyl)propanamide
CID 2404784
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]-propylazanium
CID 2412456
(2S,3S)-2,3-dichloro-N-(3-chlorophenyl)butanamide
CID 7385868
N-(3-chlorophenyl)-2-methylbutanamide
CID 4636150
(2R,3S)-2,3-dichloro-N-(3-chlorophenyl)butanamide
CID 7385866
2-(1-adamantylamino)-N-(3-chlorophenyl)acetamide
CID 9032168
N-(3-chlorophenyl)-2-(3,5-dimethylpiperidin-1-yl)propanamide
CID 18083488
(2S)-2-anilino-N-(3-chlorophenyl)propanamide
CID 7928382
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 2363250
N-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 9038662

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]azanium?
The IUPAC name of 1-adamantyl-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]azanium (CID 9358471) is 1-adamantyl-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for 1-adamantyl-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]azanium?
The canonical SMILES for 1-adamantyl-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]azanium is C[C@@H]([NH2+]C12CC3CC(CC(C3)C1)C2)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 1-adamantyl-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]azanium?
The InChIKey is KDZLUQVJTZSJOY-XUXNNNHQSA-O. The full InChI is InChI=1S/C19H25ClN2O/c1-12(18(23)21-17-4-2-3-16(20)8-17)22-19-9-13-5-14(10-19)7-15(6-13)11-19/h2-4,8,12-15,22H,5-7,9-11H2,1H3,(H,21,23)/p+1/t12-,13?,14?,15?,19?/m1/s1.
What are the key properties of 1-adamantyl-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]azanium?
1-adamantyl-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]azanium has a molecular weight of 333.88 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 9358471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).