3-amino-2-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]butanamide;trihydrochloride

C16H30Cl3N5O — CID 120504383

IUPAC3-amino-2-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]butanamide;trihydrochloride
SMILESCC(N)C(C)C(=O)NCc1ccc(N2CCN(C)CC2)nc1.Cl.Cl.Cl
InChIInChI=1S/C16H27N5O.3ClH/c1-12(13(2)17)16(22)19-11-14-4-5-15(18-10-14)21-8-6-20(3)7-9-21;;;/h4-5,10,12-13H,6-9,11,17H2,1-3H3,(H,19,22);3*1H
InChIKeyRVPOSCYBEKGGLU-UHFFFAOYSA-N
MW414.81 g/mol
LogP1.70
Rot. Bonds5

About 3-amino-2-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]butanamide;trihydrochloride

3-amino-2-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]butanamide;trihydrochloride (PubChem CID 120504383) has the molecular formula C16H30Cl3N5O and a molecular weight of 414.81 g/mol. Its IUPAC name is 3-amino-2-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]butanamide;trihydrochloride.

Molecular Properties

Compound Name3-amino-2-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]butanamide;trihydrochloride
PubChem CID120504383
Molecular FormulaC16H30Cl3N5O
Molecular Weight414.81 g/mol
Exact Mass413.15
IUPAC Name3-amino-2-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]butanamide;trihydrochloride
SMILESCC(N)C(C)C(=O)NCc1ccc(N2CCN(C)CC2)nc1.Cl.Cl.Cl
InChIInChI=1S/C16H27N5O.3ClH/c1-12(13(2)17)16(22)19-11-14-4-5-15(18-10-14)21-8-6-20(3)7-9-21;;;/h4-5,10,12-13H,6-9,11,17H2,1-3H3,(H,19,22);3*1H
InChIKeyRVPOSCYBEKGGLU-UHFFFAOYSA-N
XLogP1.70
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.81
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-phenylpropanamide;trihydrochloride
CID 119901240
2-amino-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-(oxan-4-yl)acetamide;trihydrochloride
CID 120801577
(2R)-2-amino-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]propanamide
CID 119846624
3-amino-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-phenylpropanamide;dihydrochloride
CID 119846505
2-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]butanamide
CID 46598711
2-(3-fluorophenoxy)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]propanamide
CID 86984881
1-(furan-3-ylmethyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea
CID 51084129
3-amino-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]cyclohexane-1-carboxamide
CID 119901247
2-methyl-3-(methylamino)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]propanamide
CID 119399590
2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-methylpropyl)guanidine
CID 111180921
4-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155944947
(2S,4S)-2-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidine-4-carboxamide;hydrochloride
CID 120632053

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]butanamide;trihydrochloride?
The IUPAC name of 3-amino-2-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]butanamide;trihydrochloride (CID 120504383) is 3-amino-2-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]butanamide;trihydrochloride.
What is the SMILES notation for 3-amino-2-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]butanamide;trihydrochloride?
The canonical SMILES for 3-amino-2-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]butanamide;trihydrochloride is CC(N)C(C)C(=O)NCc1ccc(N2CCN(C)CC2)nc1.Cl.Cl.Cl.
What is the InChIKey of 3-amino-2-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]butanamide;trihydrochloride?
The InChIKey is RVPOSCYBEKGGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O.3ClH/c1-12(13(2)17)16(22)19-11-14-4-5-15(18-10-14)21-8-6-20(3)7-9-21;;;/h4-5,10,12-13H,6-9,11,17H2,1-3H3,(H,19,22);3*1H.
What are the key properties of 3-amino-2-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]butanamide;trihydrochloride?
3-amino-2-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]butanamide;trihydrochloride has a molecular weight of 414.81 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]butanamide;trihydrochloride is sourced from PubChem (CID 120504383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).