2-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)-2-methylpropanamide

C28H33N5O3 — CID 166632428

IUPAC2-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)-2-methylpropanamide
SMILESCOc1cc(C(C)(C)C(=O)NCc2ccc3nc[nH]c3c2)ccc1OCCCCc1ccnc(N)c1
InChIInChI=1S/C28H33N5O3/c1-28(2,27(34)31-17-20-7-9-22-23(14-20)33-18-32-22)21-8-10-24(25(16-21)35-3)36-13-5-4-6-19-11-12-30-26(29)15-19/h7-12,14-16,18H,4-6,13,17H2,1-3H3,(H2,29,30)(H,31,34)(H,32,33)
InChIKeyHXHOMRNFNLHYBK-UHFFFAOYSA-N
MW487.60 g/mol
LogP4.54
Rot. Bonds11

About 2-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)-2-methylpropanamide

2-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)-2-methylpropanamide (PubChem CID 166632428) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is 2-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)-2-methylpropanamide.

Molecular Properties

Compound Name2-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)-2-methylpropanamide
PubChem CID166632428
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name2-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)-2-methylpropanamide
SMILESCOc1cc(C(C)(C)C(=O)NCc2ccc3nc[nH]c3c2)ccc1OCCCCc1ccnc(N)c1
InChIInChI=1S/C28H33N5O3/c1-28(2,27(34)31-17-20-7-9-22-23(14-20)33-18-32-22)21-8-10-24(25(16-21)35-3)36-13-5-4-6-19-11-12-30-26(29)15-19/h7-12,14-16,18H,4-6,13,17H2,1-3H3,(H2,29,30)(H,31,34)(H,32,33)
InChIKeyHXHOMRNFNLHYBK-UHFFFAOYSA-N
XLogP4.54
TPSA115.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)-2-methylpropanamide?
The IUPAC name of 2-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)-2-methylpropanamide (CID 166632428) is 2-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)-2-methylpropanamide.
What is the SMILES notation for 2-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)-2-methylpropanamide?
The canonical SMILES for 2-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)-2-methylpropanamide is COc1cc(C(C)(C)C(=O)NCc2ccc3nc[nH]c3c2)ccc1OCCCCc1ccnc(N)c1.
What is the InChIKey of 2-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)-2-methylpropanamide?
The InChIKey is HXHOMRNFNLHYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-28(2,27(34)31-17-20-7-9-22-23(14-20)33-18-32-22)21-8-10-24(25(16-21)35-3)36-13-5-4-6-19-11-12-30-26(29)15-19/h7-12,14-16,18H,4-6,13,17H2,1-3H3,(H2,29,30)(H,31,34)(H,32,33).
What are the key properties of 2-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)-2-methylpropanamide?
2-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)-2-methylpropanamide has a molecular weight of 487.60 g/mol, XLogP of 4.54, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)-2-methylpropanamide is sourced from PubChem (CID 166632428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).