[3-amino-4-(butylamino)phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone

C17H27N3O — CID 156640770

IUPAC[3-amino-4-(butylamino)phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone
SMILESCCCCNc1ccc(C(=O)N2CCCC[C@H]2C)cc1N
InChIInChI=1S/C17H27N3O/c1-3-4-10-19-16-9-8-14(12-15(16)18)17(21)20-11-6-5-7-13(20)2/h8-9,12-13,19H,3-7,10-11,18H2,1-2H3/t13-/m1/s1
InChIKeyJAGAAWQFKBZCTM-CYBMUJFWSA-N
MW289.42 g/mol
LogP3.50
Rot. Bonds5

About [3-amino-4-(butylamino)phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone

[3-amino-4-(butylamino)phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone (PubChem CID 156640770) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is [3-amino-4-(butylamino)phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-amino-4-(butylamino)phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone
PubChem CID156640770
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name[3-amino-4-(butylamino)phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone
SMILESCCCCNc1ccc(C(=O)N2CCCC[C@H]2C)cc1N
InChIInChI=1S/C17H27N3O/c1-3-4-10-19-16-9-8-14(12-15(16)18)17(21)20-11-6-5-7-13(20)2/h8-9,12-13,19H,3-7,10-11,18H2,1-2H3/t13-/m1/s1
InChIKeyJAGAAWQFKBZCTM-CYBMUJFWSA-N
XLogP3.50
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(4-aminophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 713107
2-amino-N-[2-methyl-4-(2-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 119305940
[3-(ethylamino)-4-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 62680478
[3-methyl-4-[(5-methylfuran-2-yl)methylamino]phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 100623753
(4-amino-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 47102376
[3,5-difluoro-4-(propylamino)phenyl]-(2-methylpiperidin-1-yl)methanone
CID 63187265
[3-amino-4-(butylamino)phenyl]-(4-amino-3-methylphenyl)methanone
CID 167198862
(3-aminophenyl)-(2-methylpiperidin-1-yl)methanone;hydrochloride
CID 119676366
(3-amino-4-phenylmethoxyphenyl)-(2-methylpiperidin-1-yl)methanone
CID 171933133
[3-amino-4-(trifluoromethyl)phenyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone
CID 172649573
[3-amino-4-(3-methylbutylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 100635404
(2R)-2-[[2-amino-4-(diethylcarbamoyl)anilino]methyl]piperidine-1-carboxylic acid
CID 69052821

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(butylamino)phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone?
The IUPAC name of [3-amino-4-(butylamino)phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone (CID 156640770) is [3-amino-4-(butylamino)phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone.
What is the SMILES notation for [3-amino-4-(butylamino)phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone?
The canonical SMILES for [3-amino-4-(butylamino)phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone is CCCCNc1ccc(C(=O)N2CCCC[C@H]2C)cc1N.
What is the InChIKey of [3-amino-4-(butylamino)phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone?
The InChIKey is JAGAAWQFKBZCTM-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H27N3O/c1-3-4-10-19-16-9-8-14(12-15(16)18)17(21)20-11-6-5-7-13(20)2/h8-9,12-13,19H,3-7,10-11,18H2,1-2H3/t13-/m1/s1.
What are the key properties of [3-amino-4-(butylamino)phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone?
[3-amino-4-(butylamino)phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone has a molecular weight of 289.42 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(butylamino)phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 156640770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).