1-ethyl-1-[(4E)-4-(imidazolidin-4-ylmethylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-3-methylurea

C17H29N5O — CID 70989798

IUPAC1-ethyl-1-[(4E)-4-(imidazolidin-4-ylmethylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-3-methylurea
SMILESCCN(C(=O)NC)C1=CCC2NCC/C(=C\C3CNCN3)C2C1
InChIInChI=1S/C17H29N5O/c1-3-22(17(23)18-2)14-4-5-16-15(9-14)12(6-7-20-16)8-13-10-19-11-21-13/h4,8,13,15-16,19-21H,3,5-7,9-11H2,1-2H3,(H,18,23)/b12-8+
InChIKeyOKNYMHIFRVBWQH-XYOKQWHBSA-N
MW319.45 g/mol
LogP0.75
Rot. Bonds3

About 1-ethyl-1-[(4E)-4-(imidazolidin-4-ylmethylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-3-methylurea

1-ethyl-1-[(4E)-4-(imidazolidin-4-ylmethylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-3-methylurea (PubChem CID 70989798) has the molecular formula C17H29N5O and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-ethyl-1-[(4E)-4-(imidazolidin-4-ylmethylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-3-methylurea.

Molecular Properties

Compound Name1-ethyl-1-[(4E)-4-(imidazolidin-4-ylmethylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-3-methylurea
PubChem CID70989798
Molecular FormulaC17H29N5O
Molecular Weight319.45 g/mol
Exact Mass319.24
IUPAC Name1-ethyl-1-[(4E)-4-(imidazolidin-4-ylmethylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-3-methylurea
SMILESCCN(C(=O)NC)C1=CCC2NCC/C(=C\C3CNCN3)C2C1
InChIInChI=1S/C17H29N5O/c1-3-22(17(23)18-2)14-4-5-16-15(9-14)12(6-7-20-16)8-13-10-19-11-21-13/h4,8,13,15-16,19-21H,3,5-7,9-11H2,1-2H3,(H,18,23)/b12-8+
InChIKeyOKNYMHIFRVBWQH-XYOKQWHBSA-N
XLogP0.75
TPSA68.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[(4E)-4-(imidazolidin-4-ylmethylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-3-methylurea?
The IUPAC name of 1-ethyl-1-[(4E)-4-(imidazolidin-4-ylmethylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-3-methylurea (CID 70989798) is 1-ethyl-1-[(4E)-4-(imidazolidin-4-ylmethylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-3-methylurea.
What is the SMILES notation for 1-ethyl-1-[(4E)-4-(imidazolidin-4-ylmethylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-3-methylurea?
The canonical SMILES for 1-ethyl-1-[(4E)-4-(imidazolidin-4-ylmethylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-3-methylurea is CCN(C(=O)NC)C1=CCC2NCC/C(=C\C3CNCN3)C2C1.
What is the InChIKey of 1-ethyl-1-[(4E)-4-(imidazolidin-4-ylmethylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-3-methylurea?
The InChIKey is OKNYMHIFRVBWQH-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H29N5O/c1-3-22(17(23)18-2)14-4-5-16-15(9-14)12(6-7-20-16)8-13-10-19-11-21-13/h4,8,13,15-16,19-21H,3,5-7,9-11H2,1-2H3,(H,18,23)/b12-8+.
What are the key properties of 1-ethyl-1-[(4E)-4-(imidazolidin-4-ylmethylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-3-methylurea?
1-ethyl-1-[(4E)-4-(imidazolidin-4-ylmethylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-3-methylurea has a molecular weight of 319.45 g/mol, XLogP of 0.75, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[(4E)-4-(imidazolidin-4-ylmethylidene)-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-3-methylurea is sourced from PubChem (CID 70989798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).