N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-[(3-ethoxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-amine;hydrate

C26H40N6O2 — CID 139939824

IUPACN-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-[(3-ethoxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-amine;hydrate
SMILESCCOc1ccc(C)nc1Cn1c(NC2CCN(CC(N)C(C)C)CC2)nc2ccccc21.O
InChIInChI=1S/C26H38N6O.H2O/c1-5-33-25-11-10-19(4)28-23(25)17-32-24-9-7-6-8-22(24)30-26(32)29-20-12-14-31(15-13-20)16-21(27)18(2)3;/h6-11,18,20-21H,5,12-17,27H2,1-4H3,(H,29,30);1H2
InChIKeyLFIPWQNSTPIBFV-UHFFFAOYSA-N
MW468.65 g/mol
LogP3.22
Rot. Bonds9

About N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-[(3-ethoxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-amine;hydrate

N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-[(3-ethoxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-amine;hydrate (PubChem CID 139939824) has the molecular formula C26H40N6O2 and a molecular weight of 468.65 g/mol. Its IUPAC name is N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-[(3-ethoxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-amine;hydrate.

Molecular Properties

Compound NameN-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-[(3-ethoxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-amine;hydrate
PubChem CID139939824
Molecular FormulaC26H40N6O2
Molecular Weight468.65 g/mol
Exact Mass468.32
IUPAC NameN-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-[(3-ethoxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-amine;hydrate
SMILESCCOc1ccc(C)nc1Cn1c(NC2CCN(CC(N)C(C)C)CC2)nc2ccccc21.O
InChIInChI=1S/C26H38N6O.H2O/c1-5-33-25-11-10-19(4)28-23(25)17-32-24-9-7-6-8-22(24)30-26(32)29-20-12-14-31(15-13-20)16-21(27)18(2)3;/h6-11,18,20-21H,5,12-17,27H2,1-4H3,(H,29,30);1H2
InChIKeyLFIPWQNSTPIBFV-UHFFFAOYSA-N
XLogP3.22
TPSA112.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.65
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-[(3-ethoxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-amine;hydrate?
The IUPAC name of N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-[(3-ethoxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-amine;hydrate (CID 139939824) is N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-[(3-ethoxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-amine;hydrate.
What is the SMILES notation for N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-[(3-ethoxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-amine;hydrate?
The canonical SMILES for N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-[(3-ethoxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-amine;hydrate is CCOc1ccc(C)nc1Cn1c(NC2CCN(CC(N)C(C)C)CC2)nc2ccccc21.O.
What is the InChIKey of N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-[(3-ethoxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-amine;hydrate?
The InChIKey is LFIPWQNSTPIBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O.H2O/c1-5-33-25-11-10-19(4)28-23(25)17-32-24-9-7-6-8-22(24)30-26(32)29-20-12-14-31(15-13-20)16-21(27)18(2)3;/h6-11,18,20-21H,5,12-17,27H2,1-4H3,(H,29,30);1H2.
What are the key properties of N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-[(3-ethoxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-amine;hydrate?
N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-[(3-ethoxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-amine;hydrate has a molecular weight of 468.65 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-[(3-ethoxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-amine;hydrate is sourced from PubChem (CID 139939824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).