(2S)-2-amino-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride

C17H29Cl2N3O — CID 119836236

IUPAC(2S)-2-amino-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
SMILESCC[C@H](N)C(=O)NCc1ccc(CN2CCCCC2)cc1.Cl.Cl
InChIInChI=1S/C17H27N3O.2ClH/c1-2-16(18)17(21)19-12-14-6-8-15(9-7-14)13-20-10-4-3-5-11-20;;/h6-9,16H,2-5,10-13,18H2,1H3,(H,19,21);2*1H/t16-;;/m0../s1
InChIKeyHKVKDCGVDUROCA-SQKCAUCHSA-N
MW362.35 g/mol
LogP2.87
Rot. Bonds6

About (2S)-2-amino-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride

(2S)-2-amino-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride (PubChem CID 119836236) has the molecular formula C17H29Cl2N3O and a molecular weight of 362.35 g/mol. Its IUPAC name is (2S)-2-amino-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
PubChem CID119836236
Molecular FormulaC17H29Cl2N3O
Molecular Weight362.35 g/mol
Exact Mass361.17
IUPAC Name(2S)-2-amino-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
SMILESCC[C@H](N)C(=O)NCc1ccc(CN2CCCCC2)cc1.Cl.Cl
InChIInChI=1S/C17H27N3O.2ClH/c1-2-16(18)17(21)19-12-14-6-8-15(9-7-14)13-20-10-4-3-5-11-20;;/h6-9,16H,2-5,10-13,18H2,1H3,(H,19,21);2*1H/t16-;;/m0../s1
InChIKeyHKVKDCGVDUROCA-SQKCAUCHSA-N
XLogP2.87
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 119867271
3-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide
CID 119867293
2-amino-2-phenyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide;dihydrochloride
CID 119835745
2-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-phenylacetamide
CID 119867241
(2S)-2-amino-N-[2-(4-benzylpiperazin-1-yl)ethyl]butanamide;trihydrochloride
CID 119900995
(2S)-2-amino-4-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pentanamide
CID 119901452
(2S)-2-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-4-methylpentanamide
CID 119867379
2-(2-chlorophenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 46767921
1-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119867290
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(methylamino)acetamide
CID 120704106
(2S)-2-(4-methoxyphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 94015127
(2S)-2-(3,4-dimethylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 94015557

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride (CID 119836236) is (2S)-2-amino-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride is CC[C@H](N)C(=O)NCc1ccc(CN2CCCCC2)cc1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride?
The InChIKey is HKVKDCGVDUROCA-SQKCAUCHSA-N. The full InChI is InChI=1S/C17H27N3O.2ClH/c1-2-16(18)17(21)19-12-14-6-8-15(9-7-14)13-20-10-4-3-5-11-20;;/h6-9,16H,2-5,10-13,18H2,1H3,(H,19,21);2*1H/t16-;;/m0../s1.
What are the key properties of (2S)-2-amino-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride?
(2S)-2-amino-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride has a molecular weight of 362.35 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride is sourced from PubChem (CID 119836236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).