3-hydroxy-N-[4-[N'-methyl-N-[1-(3-methyl-4-propan-2-yloxyphenyl)ethenyl]carbamimidoyl]-2,3-dihydro-1H-inden-1-yl]piperidine-1-carboxamide

C29H38N4O3 — CID 123316622

IUPAC3-hydroxy-N-[4-[N'-methyl-N-[1-(3-methyl-4-propan-2-yloxyphenyl)ethenyl]carbamimidoyl]-2,3-dihydro-1H-inden-1-yl]piperidine-1-carboxamide
SMILESC=C(N/C(=N\C)c1cccc2c1CCC2NC(=O)N1CCCC(O)C1)c1ccc(OC(C)C)c(C)c1
InChIInChI=1S/C29H38N4O3/c1-18(2)36-27-14-11-21(16-19(27)3)20(4)31-28(30-5)25-10-6-9-24-23(25)12-13-26(24)32-29(35)33-15-7-8-22(34)17-33/h6,9-11,14,16,18,22,26,34H,4,7-8,12-13,15,17H2,1-3,5H3,(H,30,31)(H,32,35)
InChIKeyOJUJAACYRPIHGK-UHFFFAOYSA-N
MW490.65 g/mol
LogP4.57
Rot. Bonds6

About 3-hydroxy-N-[4-[N'-methyl-N-[1-(3-methyl-4-propan-2-yloxyphenyl)ethenyl]carbamimidoyl]-2,3-dihydro-1H-inden-1-yl]piperidine-1-carboxamide

3-hydroxy-N-[4-[N'-methyl-N-[1-(3-methyl-4-propan-2-yloxyphenyl)ethenyl]carbamimidoyl]-2,3-dihydro-1H-inden-1-yl]piperidine-1-carboxamide (PubChem CID 123316622) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is 3-hydroxy-N-[4-[N'-methyl-N-[1-(3-methyl-4-propan-2-yloxyphenyl)ethenyl]carbamimidoyl]-2,3-dihydro-1H-inden-1-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name3-hydroxy-N-[4-[N'-methyl-N-[1-(3-methyl-4-propan-2-yloxyphenyl)ethenyl]carbamimidoyl]-2,3-dihydro-1H-inden-1-yl]piperidine-1-carboxamide
PubChem CID123316622
Molecular FormulaC29H38N4O3
Molecular Weight490.65 g/mol
Exact Mass490.29
IUPAC Name3-hydroxy-N-[4-[N'-methyl-N-[1-(3-methyl-4-propan-2-yloxyphenyl)ethenyl]carbamimidoyl]-2,3-dihydro-1H-inden-1-yl]piperidine-1-carboxamide
SMILESC=C(N/C(=N\C)c1cccc2c1CCC2NC(=O)N1CCCC(O)C1)c1ccc(OC(C)C)c(C)c1
InChIInChI=1S/C29H38N4O3/c1-18(2)36-27-14-11-21(16-19(27)3)20(4)31-28(30-5)25-10-6-9-24-23(25)12-13-26(24)32-29(35)33-15-7-8-22(34)17-33/h6,9-11,14,16,18,22,26,34H,4,7-8,12-13,15,17H2,1-3,5H3,(H,30,31)(H,32,35)
InChIKeyOJUJAACYRPIHGK-UHFFFAOYSA-N
XLogP4.57
TPSA86.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3-hydroxy-N-[4-[N'-methyl-N-[1-(3-methyl-4-propan-2-yloxyphenyl)ethenyl]carbamimidoyl]-2,3-dihydro-1H-inden-1-yl]piperidine-1-carboxamide?
The IUPAC name of 3-hydroxy-N-[4-[N'-methyl-N-[1-(3-methyl-4-propan-2-yloxyphenyl)ethenyl]carbamimidoyl]-2,3-dihydro-1H-inden-1-yl]piperidine-1-carboxamide (CID 123316622) is 3-hydroxy-N-[4-[N'-methyl-N-[1-(3-methyl-4-propan-2-yloxyphenyl)ethenyl]carbamimidoyl]-2,3-dihydro-1H-inden-1-yl]piperidine-1-carboxamide.
What is the SMILES notation for 3-hydroxy-N-[4-[N'-methyl-N-[1-(3-methyl-4-propan-2-yloxyphenyl)ethenyl]carbamimidoyl]-2,3-dihydro-1H-inden-1-yl]piperidine-1-carboxamide?
The canonical SMILES for 3-hydroxy-N-[4-[N'-methyl-N-[1-(3-methyl-4-propan-2-yloxyphenyl)ethenyl]carbamimidoyl]-2,3-dihydro-1H-inden-1-yl]piperidine-1-carboxamide is C=C(N/C(=N\C)c1cccc2c1CCC2NC(=O)N1CCCC(O)C1)c1ccc(OC(C)C)c(C)c1.
What is the InChIKey of 3-hydroxy-N-[4-[N'-methyl-N-[1-(3-methyl-4-propan-2-yloxyphenyl)ethenyl]carbamimidoyl]-2,3-dihydro-1H-inden-1-yl]piperidine-1-carboxamide?
The InChIKey is OJUJAACYRPIHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-18(2)36-27-14-11-21(16-19(27)3)20(4)31-28(30-5)25-10-6-9-24-23(25)12-13-26(24)32-29(35)33-15-7-8-22(34)17-33/h6,9-11,14,16,18,22,26,34H,4,7-8,12-13,15,17H2,1-3,5H3,(H,30,31)(H,32,35).
What are the key properties of 3-hydroxy-N-[4-[N'-methyl-N-[1-(3-methyl-4-propan-2-yloxyphenyl)ethenyl]carbamimidoyl]-2,3-dihydro-1H-inden-1-yl]piperidine-1-carboxamide?
3-hydroxy-N-[4-[N'-methyl-N-[1-(3-methyl-4-propan-2-yloxyphenyl)ethenyl]carbamimidoyl]-2,3-dihydro-1H-inden-1-yl]piperidine-1-carboxamide has a molecular weight of 490.65 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[4-[N'-methyl-N-[1-(3-methyl-4-propan-2-yloxyphenyl)ethenyl]carbamimidoyl]-2,3-dihydro-1H-inden-1-yl]piperidine-1-carboxamide is sourced from PubChem (CID 123316622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).