1-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]-N,N-dimethylazetidine-3-carboxamide

C29H35N5O2 — CID 123514266

IUPAC1-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]-N,N-dimethylazetidine-3-carboxamide
SMILESC=C(N/C(=N\C)c1cccc2c1CCC2N1CC(C(=O)N(C)C)C1)c1ccc(OC(C)C)c(C#N)c1
InChIInChI=1S/C29H35N5O2/c1-18(2)36-27-13-10-20(14-21(27)15-30)19(3)32-28(31-4)25-9-7-8-24-23(25)11-12-26(24)34-16-22(17-34)29(35)33(5)6/h7-10,13-14,18,22,26H,3,11-12,16-17H2,1-2,4-6H3,(H,31,32)
InChIKeyNMWWMNBHEQWSIH-UHFFFAOYSA-N
MW485.63 g/mol
LogP3.99
Rot. Bonds7

About 1-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]-N,N-dimethylazetidine-3-carboxamide

1-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]-N,N-dimethylazetidine-3-carboxamide (PubChem CID 123514266) has the molecular formula C29H35N5O2 and a molecular weight of 485.63 g/mol. Its IUPAC name is 1-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]-N,N-dimethylazetidine-3-carboxamide.

Molecular Properties

Compound Name1-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]-N,N-dimethylazetidine-3-carboxamide
PubChem CID123514266
Molecular FormulaC29H35N5O2
Molecular Weight485.63 g/mol
Exact Mass485.28
IUPAC Name1-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]-N,N-dimethylazetidine-3-carboxamide
SMILESC=C(N/C(=N\C)c1cccc2c1CCC2N1CC(C(=O)N(C)C)C1)c1ccc(OC(C)C)c(C#N)c1
InChIInChI=1S/C29H35N5O2/c1-18(2)36-27-13-10-20(14-21(27)15-30)19(3)32-28(31-4)25-9-7-8-24-23(25)11-12-26(24)34-16-22(17-34)29(35)33(5)6/h7-10,13-14,18,22,26H,3,11-12,16-17H2,1-2,4-6H3,(H,31,32)
InChIKeyNMWWMNBHEQWSIH-UHFFFAOYSA-N
XLogP3.99
TPSA80.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]-N,N-dimethylazetidine-3-carboxamide?
The IUPAC name of 1-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]-N,N-dimethylazetidine-3-carboxamide (CID 123514266) is 1-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]-N,N-dimethylazetidine-3-carboxamide.
What is the SMILES notation for 1-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]-N,N-dimethylazetidine-3-carboxamide?
The canonical SMILES for 1-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]-N,N-dimethylazetidine-3-carboxamide is C=C(N/C(=N\C)c1cccc2c1CCC2N1CC(C(=O)N(C)C)C1)c1ccc(OC(C)C)c(C#N)c1.
What is the InChIKey of 1-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]-N,N-dimethylazetidine-3-carboxamide?
The InChIKey is NMWWMNBHEQWSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O2/c1-18(2)36-27-13-10-20(14-21(27)15-30)19(3)32-28(31-4)25-9-7-8-24-23(25)11-12-26(24)34-16-22(17-34)29(35)33(5)6/h7-10,13-14,18,22,26H,3,11-12,16-17H2,1-2,4-6H3,(H,31,32).
What are the key properties of 1-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]-N,N-dimethylazetidine-3-carboxamide?
1-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]-N,N-dimethylazetidine-3-carboxamide has a molecular weight of 485.63 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]-N,N-dimethylazetidine-3-carboxamide is sourced from PubChem (CID 123514266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).