N-[3-(benzylamino)cyclohex-3-en-1-yl]-N-ethyl-1H-pyrrolo[3,2-c]pyridine-2-carboxamide

C23H26N4O — CID 135170788

IUPACN-[3-(benzylamino)cyclohex-3-en-1-yl]-N-ethyl-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
SMILESCCN(C(=O)c1cc2cnccc2[nH]1)C1CCC=C(NCc2ccccc2)C1
InChIInChI=1S/C23H26N4O/c1-2-27(23(28)22-13-18-16-24-12-11-21(18)26-22)20-10-6-9-19(14-20)25-15-17-7-4-3-5-8-17/h3-5,7-9,11-13,16,20,25-26H,2,6,10,14-15H2,1H3
InChIKeyITKBUYJMYIKILU-UHFFFAOYSA-N
MW374.49 g/mol
LogP4.25
Rot. Bonds6

About N-[3-(benzylamino)cyclohex-3-en-1-yl]-N-ethyl-1H-pyrrolo[3,2-c]pyridine-2-carboxamide

N-[3-(benzylamino)cyclohex-3-en-1-yl]-N-ethyl-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (PubChem CID 135170788) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is N-[3-(benzylamino)cyclohex-3-en-1-yl]-N-ethyl-1H-pyrrolo[3,2-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(benzylamino)cyclohex-3-en-1-yl]-N-ethyl-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
PubChem CID135170788
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC NameN-[3-(benzylamino)cyclohex-3-en-1-yl]-N-ethyl-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
SMILESCCN(C(=O)c1cc2cnccc2[nH]1)C1CCC=C(NCc2ccccc2)C1
InChIInChI=1S/C23H26N4O/c1-2-27(23(28)22-13-18-16-24-12-11-21(18)26-22)20-10-6-9-19(14-20)25-15-17-7-4-3-5-8-17/h3-5,7-9,11-13,16,20,25-26H,2,6,10,14-15H2,1H3
InChIKeyITKBUYJMYIKILU-UHFFFAOYSA-N
XLogP4.25
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(benzylamino)cyclohex-3-en-1-yl]-N-ethyl-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The IUPAC name of N-[3-(benzylamino)cyclohex-3-en-1-yl]-N-ethyl-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (CID 135170788) is N-[3-(benzylamino)cyclohex-3-en-1-yl]-N-ethyl-1H-pyrrolo[3,2-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-(benzylamino)cyclohex-3-en-1-yl]-N-ethyl-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The canonical SMILES for N-[3-(benzylamino)cyclohex-3-en-1-yl]-N-ethyl-1H-pyrrolo[3,2-c]pyridine-2-carboxamide is CCN(C(=O)c1cc2cnccc2[nH]1)C1CCC=C(NCc2ccccc2)C1.
What is the InChIKey of N-[3-(benzylamino)cyclohex-3-en-1-yl]-N-ethyl-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The InChIKey is ITKBUYJMYIKILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O/c1-2-27(23(28)22-13-18-16-24-12-11-21(18)26-22)20-10-6-9-19(14-20)25-15-17-7-4-3-5-8-17/h3-5,7-9,11-13,16,20,25-26H,2,6,10,14-15H2,1H3.
What are the key properties of N-[3-(benzylamino)cyclohex-3-en-1-yl]-N-ethyl-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
N-[3-(benzylamino)cyclohex-3-en-1-yl]-N-ethyl-1H-pyrrolo[3,2-c]pyridine-2-carboxamide has a molecular weight of 374.49 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzylamino)cyclohex-3-en-1-yl]-N-ethyl-1H-pyrrolo[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 135170788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).