2,2-bis(3,4-dimethoxyphenyl)-N-(4-pyridin-3-ylbutyl)cyclopropane-1-carboxamide

C29H34N2O5 — CID 23051246

IUPAC2,2-bis(3,4-dimethoxyphenyl)-N-(4-pyridin-3-ylbutyl)cyclopropane-1-carboxamide
SMILESCOc1ccc(C2(c3ccc(OC)c(OC)c3)CC2C(=O)NCCCCc2cccnc2)cc1OC
InChIInChI=1S/C29H34N2O5/c1-33-24-12-10-21(16-26(24)35-3)29(22-11-13-25(34-2)27(17-22)36-4)18-23(29)28(32)31-15-6-5-8-20-9-7-14-30-19-20/h7,9-14,16-17,19,23H,5-6,8,15,18H2,1-4H3,(H,31,32)
InChIKeyBGQKZAFHOBVQLI-UHFFFAOYSA-N
MW490.60 g/mol
LogP4.56
Rot. Bonds12

About 2,2-bis(3,4-dimethoxyphenyl)-N-(4-pyridin-3-ylbutyl)cyclopropane-1-carboxamide

2,2-bis(3,4-dimethoxyphenyl)-N-(4-pyridin-3-ylbutyl)cyclopropane-1-carboxamide (PubChem CID 23051246) has the molecular formula C29H34N2O5 and a molecular weight of 490.60 g/mol. Its IUPAC name is 2,2-bis(3,4-dimethoxyphenyl)-N-(4-pyridin-3-ylbutyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-bis(3,4-dimethoxyphenyl)-N-(4-pyridin-3-ylbutyl)cyclopropane-1-carboxamide
PubChem CID23051246
Molecular FormulaC29H34N2O5
Molecular Weight490.60 g/mol
Exact Mass490.25
IUPAC Name2,2-bis(3,4-dimethoxyphenyl)-N-(4-pyridin-3-ylbutyl)cyclopropane-1-carboxamide
SMILESCOc1ccc(C2(c3ccc(OC)c(OC)c3)CC2C(=O)NCCCCc2cccnc2)cc1OC
InChIInChI=1S/C29H34N2O5/c1-33-24-12-10-21(16-26(24)35-3)29(22-11-13-25(34-2)27(17-22)36-4)18-23(29)28(32)31-15-6-5-8-20-9-7-14-30-19-20/h7,9-14,16-17,19,23H,5-6,8,15,18H2,1-4H3,(H,31,32)
InChIKeyBGQKZAFHOBVQLI-UHFFFAOYSA-N
XLogP4.56
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.56
H-Bond Donors ≤ 51
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 2,2-bis(3,4-dimethoxyphenyl)-N-(4-pyridin-3-ylbutyl)cyclopropane-1-carboxamide?
The IUPAC name of 2,2-bis(3,4-dimethoxyphenyl)-N-(4-pyridin-3-ylbutyl)cyclopropane-1-carboxamide (CID 23051246) is 2,2-bis(3,4-dimethoxyphenyl)-N-(4-pyridin-3-ylbutyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-bis(3,4-dimethoxyphenyl)-N-(4-pyridin-3-ylbutyl)cyclopropane-1-carboxamide?
The canonical SMILES for 2,2-bis(3,4-dimethoxyphenyl)-N-(4-pyridin-3-ylbutyl)cyclopropane-1-carboxamide is COc1ccc(C2(c3ccc(OC)c(OC)c3)CC2C(=O)NCCCCc2cccnc2)cc1OC.
What is the InChIKey of 2,2-bis(3,4-dimethoxyphenyl)-N-(4-pyridin-3-ylbutyl)cyclopropane-1-carboxamide?
The InChIKey is BGQKZAFHOBVQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O5/c1-33-24-12-10-21(16-26(24)35-3)29(22-11-13-25(34-2)27(17-22)36-4)18-23(29)28(32)31-15-6-5-8-20-9-7-14-30-19-20/h7,9-14,16-17,19,23H,5-6,8,15,18H2,1-4H3,(H,31,32).
What are the key properties of 2,2-bis(3,4-dimethoxyphenyl)-N-(4-pyridin-3-ylbutyl)cyclopropane-1-carboxamide?
2,2-bis(3,4-dimethoxyphenyl)-N-(4-pyridin-3-ylbutyl)cyclopropane-1-carboxamide has a molecular weight of 490.60 g/mol, XLogP of 4.56, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(3,4-dimethoxyphenyl)-N-(4-pyridin-3-ylbutyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 23051246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).