1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclobutane-1-carboxamide

C29H33N5O3 — CID 166632396

IUPAC1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclobutane-1-carboxamide
SMILESCOc1cc(C2(C(=O)NCc3ccc4nc[nH]c4c3)CCC2)ccc1OCCCCc1ccnc(N)c1
InChIInChI=1S/C29H33N5O3/c1-36-26-17-22(7-9-25(26)37-14-3-2-5-20-10-13-31-27(30)16-20)29(11-4-12-29)28(35)32-18-21-6-8-23-24(15-21)34-19-33-23/h6-10,13,15-17,19H,2-5,11-12,14,18H2,1H3,(H2,30,31)(H,32,35)(H,33,34)
InChIKeyDZQOYFSOUQKWLR-UHFFFAOYSA-N
MW499.62 g/mol
LogP4.69
Rot. Bonds11

About 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclobutane-1-carboxamide

1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclobutane-1-carboxamide (PubChem CID 166632396) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclobutane-1-carboxamide
PubChem CID166632396
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC Name1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclobutane-1-carboxamide
SMILESCOc1cc(C2(C(=O)NCc3ccc4nc[nH]c4c3)CCC2)ccc1OCCCCc1ccnc(N)c1
InChIInChI=1S/C29H33N5O3/c1-36-26-17-22(7-9-25(26)37-14-3-2-5-20-10-13-31-27(30)16-20)29(11-4-12-29)28(35)32-18-21-6-8-23-24(15-21)34-19-33-23/h6-10,13,15-17,19H,2-5,11-12,14,18H2,1H3,(H2,30,31)(H,32,35)(H,33,34)
InChIKeyDZQOYFSOUQKWLR-UHFFFAOYSA-N
XLogP4.69
TPSA115.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 54.69
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 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclobutane-1-carboxamide (CID 166632396) is 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclobutane-1-carboxamide is COc1cc(C2(C(=O)NCc3ccc4nc[nH]c4c3)CCC2)ccc1OCCCCc1ccnc(N)c1.
What is the InChIKey of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclobutane-1-carboxamide?
The InChIKey is DZQOYFSOUQKWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-36-26-17-22(7-9-25(26)37-14-3-2-5-20-10-13-31-27(30)16-20)29(11-4-12-29)28(35)32-18-21-6-8-23-24(15-21)34-19-33-23/h6-10,13,15-17,19H,2-5,11-12,14,18H2,1H3,(H2,30,31)(H,32,35)(H,33,34).
What are the key properties of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclobutane-1-carboxamide?
1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclobutane-1-carboxamide has a molecular weight of 499.62 g/mol, XLogP of 4.69, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 166632396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).