(2S)-2-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]butanamide;dihydrochloride

C17H29Cl2N3O — CID 119845028

IUPAC(2S)-2-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]butanamide;dihydrochloride
SMILESCC[C@H](N)C(=O)Nc1ccc(CN2CCCC(C)C2)cc1.Cl.Cl
InChIInChI=1S/C17H27N3O.2ClH/c1-3-16(18)17(21)19-15-8-6-14(7-9-15)12-20-10-4-5-13(2)11-20;;/h6-9,13,16H,3-5,10-12,18H2,1-2H3,(H,19,21);2*1H/t13?,16-;;/m0../s1
InChIKeyFHFNRAFIQKSGHE-DPKXBHMFSA-N
MW362.35 g/mol
LogP3.44
Rot. Bonds5

About (2S)-2-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]butanamide;dihydrochloride

(2S)-2-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]butanamide;dihydrochloride (PubChem CID 119845028) has the molecular formula C17H29Cl2N3O and a molecular weight of 362.35 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]butanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]butanamide;dihydrochloride
PubChem CID119845028
Molecular FormulaC17H29Cl2N3O
Molecular Weight362.35 g/mol
Exact Mass361.17
IUPAC Name(2S)-2-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]butanamide;dihydrochloride
SMILESCC[C@H](N)C(=O)Nc1ccc(CN2CCCC(C)C2)cc1.Cl.Cl
InChIInChI=1S/C17H27N3O.2ClH/c1-3-16(18)17(21)19-15-8-6-14(7-9-15)12-20-10-4-5-13(2)11-20;;/h6-9,13,16H,3-5,10-12,18H2,1-2H3,(H,19,21);2*1H/t13?,16-;;/m0../s1
InChIKeyFHFNRAFIQKSGHE-DPKXBHMFSA-N
XLogP3.44
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-3-phenylpropanamide;dihydrochloride
CID 119845000
(2S)-N-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]-2-methylsulfanylpropanamide
CID 94885506
3-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]benzamide;dihydrochloride
CID 119845030
N-(4-carbamoylphenyl)-4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzamide
CID 38105189
2-ethyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide
CID 60556525
(2S)-2-amino-N-(1-benzylpiperidin-3-yl)butanamide
CID 79022762
2-amino-3-methoxy-N-[4-(pyrrolidin-1-ylmethyl)phenyl]propanamide
CID 81082842
1-[[4-[(2-amino-3-phenylpropanoyl)amino]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride
CID 119872112
4-(aminomethyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride
CID 120938867
4-[[(3S)-3-methylpiperidin-1-yl]methyl]aniline
CID 28720719
2-(2-methoxyethylamino)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]acetamide;dihydrochloride
CID 119845048
N-[4-(diethylaminomethyl)phenyl]-4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzamide
CID 99953059

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]butanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]butanamide;dihydrochloride (CID 119845028) is (2S)-2-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]butanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]butanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]butanamide;dihydrochloride is CC[C@H](N)C(=O)Nc1ccc(CN2CCCC(C)C2)cc1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]butanamide;dihydrochloride?
The InChIKey is FHFNRAFIQKSGHE-DPKXBHMFSA-N. The full InChI is InChI=1S/C17H27N3O.2ClH/c1-3-16(18)17(21)19-15-8-6-14(7-9-15)12-20-10-4-5-13(2)11-20;;/h6-9,13,16H,3-5,10-12,18H2,1-2H3,(H,19,21);2*1H/t13?,16-;;/m0../s1.
What are the key properties of (2S)-2-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]butanamide;dihydrochloride?
(2S)-2-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]butanamide;dihydrochloride has a molecular weight of 362.35 g/mol, XLogP of 3.44, 5 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-[(3-methylpiperidin-1-yl)methyl]phenyl]butanamide;dihydrochloride is sourced from PubChem (CID 119845028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).