1-(3-methoxypropyl)-3-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]benzimidazol-2-one;4-methylpyridin-2-amine

C29H42N6O3 — CID 142839975

IUPAC1-(3-methoxypropyl)-3-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]benzimidazol-2-one;4-methylpyridin-2-amine
SMILESCOCCCn1c(=O)n(C2CCN(C(=O)C3CCN(C)CC3)CC2)c2ccccc21.Cc1ccnc(N)c1
InChIInChI=1S/C23H34N4O3.C6H8N2/c1-24-13-8-18(9-14-24)22(28)25-15-10-19(11-16-25)27-21-7-4-3-6-20(21)26(23(27)29)12-5-17-30-2;1-5-2-3-8-6(7)4-5/h3-4,6-7,18-19H,5,8-17H2,1-2H3;2-4H,1H3,(H2,7,8)
InChIKeyYVQMWXNTNUBFEV-UHFFFAOYSA-N
MW522.69 g/mol
LogP3.32
Rot. Bonds6

About 1-(3-methoxypropyl)-3-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]benzimidazol-2-one;4-methylpyridin-2-amine

1-(3-methoxypropyl)-3-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]benzimidazol-2-one;4-methylpyridin-2-amine (PubChem CID 142839975) has the molecular formula C29H42N6O3 and a molecular weight of 522.69 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]benzimidazol-2-one;4-methylpyridin-2-amine.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]benzimidazol-2-one;4-methylpyridin-2-amine
PubChem CID142839975
Molecular FormulaC29H42N6O3
Molecular Weight522.69 g/mol
Exact Mass522.33
IUPAC Name1-(3-methoxypropyl)-3-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]benzimidazol-2-one;4-methylpyridin-2-amine
SMILESCOCCCn1c(=O)n(C2CCN(C(=O)C3CCN(C)CC3)CC2)c2ccccc21.Cc1ccnc(N)c1
InChIInChI=1S/C23H34N4O3.C6H8N2/c1-24-13-8-18(9-14-24)22(28)25-15-10-19(11-16-25)27-21-7-4-3-6-20(21)26(23(27)29)12-5-17-30-2;1-5-2-3-8-6(7)4-5/h3-4,6-7,18-19H,5,8-17H2,1-2H3;2-4H,1H3,(H2,7,8)
InChIKeyYVQMWXNTNUBFEV-UHFFFAOYSA-N
XLogP3.32
TPSA98.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.69
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]benzimidazol-2-one;4-methylpyridin-2-amine?
The IUPAC name of 1-(3-methoxypropyl)-3-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]benzimidazol-2-one;4-methylpyridin-2-amine (CID 142839975) is 1-(3-methoxypropyl)-3-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]benzimidazol-2-one;4-methylpyridin-2-amine.
What is the SMILES notation for 1-(3-methoxypropyl)-3-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]benzimidazol-2-one;4-methylpyridin-2-amine?
The canonical SMILES for 1-(3-methoxypropyl)-3-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]benzimidazol-2-one;4-methylpyridin-2-amine is COCCCn1c(=O)n(C2CCN(C(=O)C3CCN(C)CC3)CC2)c2ccccc21.Cc1ccnc(N)c1.
What is the InChIKey of 1-(3-methoxypropyl)-3-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]benzimidazol-2-one;4-methylpyridin-2-amine?
The InChIKey is YVQMWXNTNUBFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3.C6H8N2/c1-24-13-8-18(9-14-24)22(28)25-15-10-19(11-16-25)27-21-7-4-3-6-20(21)26(23(27)29)12-5-17-30-2;1-5-2-3-8-6(7)4-5/h3-4,6-7,18-19H,5,8-17H2,1-2H3;2-4H,1H3,(H2,7,8).
What are the key properties of 1-(3-methoxypropyl)-3-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]benzimidazol-2-one;4-methylpyridin-2-amine?
1-(3-methoxypropyl)-3-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]benzimidazol-2-one;4-methylpyridin-2-amine has a molecular weight of 522.69 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]benzimidazol-2-one;4-methylpyridin-2-amine is sourced from PubChem (CID 142839975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).