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

C18H32Cl3N5O2 — CID 120801577

IUPAC2-amino-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-(oxan-4-yl)acetamide;trihydrochloride
SMILESCN1CCN(c2ccc(CNC(=O)C(N)C3CCOCC3)cn2)CC1.Cl.Cl.Cl
InChIInChI=1S/C18H29N5O2.3ClH/c1-22-6-8-23(9-7-22)16-3-2-14(12-20-16)13-21-18(24)17(19)15-4-10-25-11-5-15;;;/h2-3,12,15,17H,4-11,13,19H2,1H3,(H,21,24);3*1H
InChIKeyOVBNTBPDRCANTQ-UHFFFAOYSA-N
MW456.85 g/mol
LogP1.47
Rot. Bonds5

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

2-amino-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-(oxan-4-yl)acetamide;trihydrochloride (PubChem CID 120801577) has the molecular formula C18H32Cl3N5O2 and a molecular weight of 456.85 g/mol. Its IUPAC name is 2-amino-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-(oxan-4-yl)acetamide;trihydrochloride.

Molecular Properties

Compound Name2-amino-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-(oxan-4-yl)acetamide;trihydrochloride
PubChem CID120801577
Molecular FormulaC18H32Cl3N5O2
Molecular Weight456.85 g/mol
Exact Mass455.16
IUPAC Name2-amino-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-(oxan-4-yl)acetamide;trihydrochloride
SMILESCN1CCN(c2ccc(CNC(=O)C(N)C3CCOCC3)cn2)CC1.Cl.Cl.Cl
InChIInChI=1S/C18H29N5O2.3ClH/c1-22-6-8-23(9-7-22)16-3-2-14(12-20-16)13-21-18(24)17(19)15-4-10-25-11-5-15;;;/h2-3,12,15,17H,4-11,13,19H2,1H3,(H,21,24);3*1H
InChIKeyOVBNTBPDRCANTQ-UHFFFAOYSA-N
XLogP1.47
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.85
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-amino-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-(oxan-4-yl)acetamide;trihydrochloride with MolForge

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Related Compounds

2-amino-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-(oxan-4-yl)acetamide;trihydrochloride
CID 120801593
3-amino-2-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]butanamide;trihydrochloride
CID 120504383
2-amino-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-phenylpropanamide;trihydrochloride
CID 119901240
(2R)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]propanamide
CID 98753721
(2S)-2-amino-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-3-phenylpropanamide;dihydrochloride
CID 119839457
2-methoxy-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]propanamide
CID 47303387
2-methyl-3-[(6-morpholin-4-yl-3-pyridinyl)methylamino]-3-oxopropanoic acid
CID 114897147
2-amino-N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-(oxan-4-yl)acetamide;dihydrochloride
CID 120797991
N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]oxane-4-carboxamide
CID 38528657
(3S)-3-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]morpholine-4-carboxamide
CID 94180412
3-chloro-2-methyl-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]propanamide
CID 62727165
2-amino-N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-(oxan-4-yl)acetamide;dihydrochloride
CID 120799429

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-(oxan-4-yl)acetamide;trihydrochloride?
The IUPAC name of 2-amino-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-(oxan-4-yl)acetamide;trihydrochloride (CID 120801577) is 2-amino-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-(oxan-4-yl)acetamide;trihydrochloride.
What is the SMILES notation for 2-amino-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-(oxan-4-yl)acetamide;trihydrochloride?
The canonical SMILES for 2-amino-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-(oxan-4-yl)acetamide;trihydrochloride is CN1CCN(c2ccc(CNC(=O)C(N)C3CCOCC3)cn2)CC1.Cl.Cl.Cl.
What is the InChIKey of 2-amino-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-(oxan-4-yl)acetamide;trihydrochloride?
The InChIKey is OVBNTBPDRCANTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2.3ClH/c1-22-6-8-23(9-7-22)16-3-2-14(12-20-16)13-21-18(24)17(19)15-4-10-25-11-5-15;;;/h2-3,12,15,17H,4-11,13,19H2,1H3,(H,21,24);3*1H.
What are the key properties of 2-amino-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-(oxan-4-yl)acetamide;trihydrochloride?
2-amino-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-(oxan-4-yl)acetamide;trihydrochloride has a molecular weight of 456.85 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-(oxan-4-yl)acetamide;trihydrochloride is sourced from PubChem (CID 120801577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).