(2S)-2-amino-3,3-dimethyl-1-[4-(3-methylanilino)piperidin-1-yl]butan-1-one

C18H29N3O — CID 119892713

IUPAC(2S)-2-amino-3,3-dimethyl-1-[4-(3-methylanilino)piperidin-1-yl]butan-1-one
SMILESCc1cccc(NC2CCN(C(=O)[C@@H](N)C(C)(C)C)CC2)c1
InChIInChI=1S/C18H29N3O/c1-13-6-5-7-15(12-13)20-14-8-10-21(11-9-14)17(22)16(19)18(2,3)4/h5-7,12,14,16,20H,8-11,19H2,1-4H3/t16-/m1/s1
InChIKeyPPOJBJBJGITDKI-MRXNPFEDSA-N
MW303.45 g/mol
LogP2.77
Rot. Bonds3

About (2S)-2-amino-3,3-dimethyl-1-[4-(3-methylanilino)piperidin-1-yl]butan-1-one

(2S)-2-amino-3,3-dimethyl-1-[4-(3-methylanilino)piperidin-1-yl]butan-1-one (PubChem CID 119892713) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-1-[4-(3-methylanilino)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-1-[4-(3-methylanilino)piperidin-1-yl]butan-1-one
PubChem CID119892713
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name(2S)-2-amino-3,3-dimethyl-1-[4-(3-methylanilino)piperidin-1-yl]butan-1-one
SMILESCc1cccc(NC2CCN(C(=O)[C@@H](N)C(C)(C)C)CC2)c1
InChIInChI=1S/C18H29N3O/c1-13-6-5-7-15(12-13)20-14-8-10-21(11-9-14)17(22)16(19)18(2,3)4/h5-7,12,14,16,20H,8-11,19H2,1-4H3/t16-/m1/s1
InChIKeyPPOJBJBJGITDKI-MRXNPFEDSA-N
XLogP2.77
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-(4-anilinopiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 77309770
ethane;1-[4-(3-methylanilino)piperidin-1-yl]ethanone
CID 144655325
2-amino-1-[4-(3-methylanilino)piperidin-1-yl]ethanone;dihydrochloride
CID 119892722
(2S)-2-amino-1-[4-(2,4-difluoroanilino)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 67538923
(2S)-2-[4-(3-methylanilino)piperidin-1-yl]butanoic acid
CID 129401602
2-(2-methoxyethylamino)-1-[4-(3-methylanilino)piperidin-1-yl]ethanone;dihydrochloride
CID 119892742
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-(3-methylanilino)piperidin-1-yl]methanone
CID 120647291
2-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-4-methylbenzamide
CID 69110936
ethyl 4-(3-bromoanilino)piperidine-1-carboxylate
CID 43762800
4-[4-(3-methylanilino)piperidin-1-yl]butan-1-ol
CID 111457378
tert-butyl N-[4-(3-methylanilino)cyclohexyl]carbamate
CID 103715317
1-[1-(2-amino-3,3-dimethylbutanoyl)piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride
CID 69227173

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-1-[4-(3-methylanilino)piperidin-1-yl]butan-1-one?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-1-[4-(3-methylanilino)piperidin-1-yl]butan-1-one (CID 119892713) is (2S)-2-amino-3,3-dimethyl-1-[4-(3-methylanilino)piperidin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-1-[4-(3-methylanilino)piperidin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-1-[4-(3-methylanilino)piperidin-1-yl]butan-1-one is Cc1cccc(NC2CCN(C(=O)[C@@H](N)C(C)(C)C)CC2)c1.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-1-[4-(3-methylanilino)piperidin-1-yl]butan-1-one?
The InChIKey is PPOJBJBJGITDKI-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H29N3O/c1-13-6-5-7-15(12-13)20-14-8-10-21(11-9-14)17(22)16(19)18(2,3)4/h5-7,12,14,16,20H,8-11,19H2,1-4H3/t16-/m1/s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-1-[4-(3-methylanilino)piperidin-1-yl]butan-1-one?
(2S)-2-amino-3,3-dimethyl-1-[4-(3-methylanilino)piperidin-1-yl]butan-1-one has a molecular weight of 303.45 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-1-[4-(3-methylanilino)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 119892713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).