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

C26H30N4O4 — CID 123301397

IUPAC2-hydroxyethyl N-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESC=C(N/C(=N\C)c1cccc2c1CCC2NC(=O)OCCO)c1ccc(OC(C)C)c(C#N)c1
InChIInChI=1S/C26H30N4O4/c1-16(2)34-24-11-8-18(14-19(24)15-27)17(3)29-25(28-4)22-7-5-6-21-20(22)9-10-23(21)30-26(32)33-13-12-31/h5-8,11,14,16,23,31H,3,9-10,12-13H2,1-2,4H3,(H,28,29)(H,30,32)
InChIKeyKBEBSBVTLMUQBQ-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.69
Rot. Bonds8

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

2-hydroxyethyl N-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 123301397) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-hydroxyethyl N-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Name2-hydroxyethyl N-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID123301397
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name2-hydroxyethyl N-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESC=C(N/C(=N\C)c1cccc2c1CCC2NC(=O)OCCO)c1ccc(OC(C)C)c(C#N)c1
InChIInChI=1S/C26H30N4O4/c1-16(2)34-24-11-8-18(14-19(24)15-27)17(3)29-25(28-4)22-7-5-6-21-20(22)9-10-23(21)30-26(32)33-13-12-31/h5-8,11,14,16,23,31H,3,9-10,12-13H2,1-2,4H3,(H,28,29)(H,30,32)
InChIKeyKBEBSBVTLMUQBQ-UHFFFAOYSA-N
XLogP3.69
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-hydroxyethyl N-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of 2-hydroxyethyl N-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate (CID 123301397) is 2-hydroxyethyl N-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for 2-hydroxyethyl N-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for 2-hydroxyethyl N-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate is C=C(N/C(=N\C)c1cccc2c1CCC2NC(=O)OCCO)c1ccc(OC(C)C)c(C#N)c1.
What is the InChIKey of 2-hydroxyethyl N-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is KBEBSBVTLMUQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-16(2)34-24-11-8-18(14-19(24)15-27)17(3)29-25(28-4)22-7-5-6-21-20(22)9-10-23(21)30-26(32)33-13-12-31/h5-8,11,14,16,23,31H,3,9-10,12-13H2,1-2,4H3,(H,28,29)(H,30,32).
What are the key properties of 2-hydroxyethyl N-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
2-hydroxyethyl N-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 462.55 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl N-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 123301397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).