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

C28H31N5O3 — CID 166630758

IUPAC1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclopropane-1-carboxamide
SMILESCOc1cc(C2(C(=O)NCc3ccc4nc[nH]c4c3)CC2)ccc1OCCCCc1ccnc(N)c1
InChIInChI=1S/C28H31N5O3/c1-35-25-16-21(6-8-24(25)36-13-3-2-4-19-9-12-30-26(29)15-19)28(10-11-28)27(34)31-17-20-5-7-22-23(14-20)33-18-32-22/h5-9,12,14-16,18H,2-4,10-11,13,17H2,1H3,(H2,29,30)(H,31,34)(H,32,33)
InChIKeyYSUKVNMCOALXOQ-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.30
Rot. Bonds11

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

1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclopropane-1-carboxamide (PubChem CID 166630758) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclopropane-1-carboxamide
PubChem CID166630758
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclopropane-1-carboxamide
SMILESCOc1cc(C2(C(=O)NCc3ccc4nc[nH]c4c3)CC2)ccc1OCCCCc1ccnc(N)c1
InChIInChI=1S/C28H31N5O3/c1-35-25-16-21(6-8-24(25)36-13-3-2-4-19-9-12-30-26(29)15-19)28(10-11-28)27(34)31-17-20-5-7-22-23(14-20)33-18-32-22/h5-9,12,14-16,18H,2-4,10-11,13,17H2,1H3,(H2,29,30)(H,31,34)(H,32,33)
InChIKeyYSUKVNMCOALXOQ-UHFFFAOYSA-N
XLogP4.30
TPSA115.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.30
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)cyclopropane-1-carboxamide?
The IUPAC name of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclopropane-1-carboxamide (CID 166630758) is 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclopropane-1-carboxamide is COc1cc(C2(C(=O)NCc3ccc4nc[nH]c4c3)CC2)ccc1OCCCCc1ccnc(N)c1.
What is the InChIKey of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclopropane-1-carboxamide?
The InChIKey is YSUKVNMCOALXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-35-25-16-21(6-8-24(25)36-13-3-2-4-19-9-12-30-26(29)15-19)28(10-11-28)27(34)31-17-20-5-7-22-23(14-20)33-18-32-22/h5-9,12,14-16,18H,2-4,10-11,13,17H2,1H3,(H2,29,30)(H,31,34)(H,32,33).
What are the key properties of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclopropane-1-carboxamide?
1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-(3H-benzimidazol-5-ylmethyl)cyclopropane-1-carboxamide has a molecular weight of 485.59 g/mol, XLogP of 4.30, 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)cyclopropane-1-carboxamide is sourced from PubChem (CID 166630758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).