bis(4-imino-1-methyl-N-phenylpiperidine-3-carboxamide);trihydrochloride

C26H37Cl3N6O2 — CID 163331700

IUPACbis(4-imino-1-methyl-N-phenylpiperidine-3-carboxamide);trihydrochloride
SMILESCl.Cl.Cl.[H]/N=C1\CCN(C)CC1C(=O)Nc1ccccc1.[H]/N=C1\CCN(C)CC1C(=O)Nc1ccccc1
InChIInChI=1S/2C13H17N3O.3ClH/c2*1-16-8-7-12(14)11(9-16)13(17)15-10-5-3-2-4-6-10;;;/h2*2-6,11,14H,7-9H2,1H3,(H,15,17);3*1H/b2*14-12+;;;
InChIKeyNGBYBANIHMSABE-KNPFQKHWSA-N
MW571.98 g/mol
LogP4.46
Rot. Bonds4

About bis(4-imino-1-methyl-N-phenylpiperidine-3-carboxamide);trihydrochloride

bis(4-imino-1-methyl-N-phenylpiperidine-3-carboxamide);trihydrochloride (PubChem CID 163331700) has the molecular formula C26H37Cl3N6O2 and a molecular weight of 571.98 g/mol. Its IUPAC name is bis(4-imino-1-methyl-N-phenylpiperidine-3-carboxamide);trihydrochloride.

Molecular Properties

Compound Namebis(4-imino-1-methyl-N-phenylpiperidine-3-carboxamide);trihydrochloride
PubChem CID163331700
Molecular FormulaC26H37Cl3N6O2
Molecular Weight571.98 g/mol
Exact Mass570.20
IUPAC Namebis(4-imino-1-methyl-N-phenylpiperidine-3-carboxamide);trihydrochloride
SMILESCl.Cl.Cl.[H]/N=C1\CCN(C)CC1C(=O)Nc1ccccc1.[H]/N=C1\CCN(C)CC1C(=O)Nc1ccccc1
InChIInChI=1S/2C13H17N3O.3ClH/c2*1-16-8-7-12(14)11(9-16)13(17)15-10-5-3-2-4-6-10;;;/h2*2-6,11,14H,7-9H2,1H3,(H,15,17);3*1H/b2*14-12+;;;
InChIKeyNGBYBANIHMSABE-KNPFQKHWSA-N
XLogP4.46
TPSA112.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.98
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis(4-imino-1-methyl-N-phenylpiperidine-3-carboxamide);trihydrochloride?
The IUPAC name of bis(4-imino-1-methyl-N-phenylpiperidine-3-carboxamide);trihydrochloride (CID 163331700) is bis(4-imino-1-methyl-N-phenylpiperidine-3-carboxamide);trihydrochloride.
What is the SMILES notation for bis(4-imino-1-methyl-N-phenylpiperidine-3-carboxamide);trihydrochloride?
The canonical SMILES for bis(4-imino-1-methyl-N-phenylpiperidine-3-carboxamide);trihydrochloride is Cl.Cl.Cl.[H]/N=C1\CCN(C)CC1C(=O)Nc1ccccc1.[H]/N=C1\CCN(C)CC1C(=O)Nc1ccccc1.
What is the InChIKey of bis(4-imino-1-methyl-N-phenylpiperidine-3-carboxamide);trihydrochloride?
The InChIKey is NGBYBANIHMSABE-KNPFQKHWSA-N. The full InChI is InChI=1S/2C13H17N3O.3ClH/c2*1-16-8-7-12(14)11(9-16)13(17)15-10-5-3-2-4-6-10;;;/h2*2-6,11,14H,7-9H2,1H3,(H,15,17);3*1H/b2*14-12+;;;.
What are the key properties of bis(4-imino-1-methyl-N-phenylpiperidine-3-carboxamide);trihydrochloride?
bis(4-imino-1-methyl-N-phenylpiperidine-3-carboxamide);trihydrochloride has a molecular weight of 571.98 g/mol, XLogP of 4.46, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-imino-1-methyl-N-phenylpiperidine-3-carboxamide);trihydrochloride is sourced from PubChem (CID 163331700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).