N-propan-2-yl-1-[1-[(1R)-1-(4-propan-2-ylcyclohepta-1,3,5-trien-1-yl)ethyl]azepan-4-yl]ethanimine

C23H38N2 — CID 134478085

IUPACN-propan-2-yl-1-[1-[(1R)-1-(4-propan-2-ylcyclohepta-1,3,5-trien-1-yl)ethyl]azepan-4-yl]ethanimine
SMILESC/C(=N\C(C)C)C1CCCN([C@H](C)C2=CC=C(C(C)C)C=CC2)CC1
InChIInChI=1S/C23H38N2/c1-17(2)21-9-7-10-23(13-12-21)20(6)25-15-8-11-22(14-16-25)19(5)24-18(3)4/h7,9,12-13,17-18,20,22H,8,10-11,14-16H2,1-6H3/b24-19+/t20-,22?/m1/s1
InChIKeyCUIHHLMGNHBDBR-OSAJTHIESA-N
MW342.57 g/mol
LogP5.82
Rot. Bonds5

About N-propan-2-yl-1-[1-[(1R)-1-(4-propan-2-ylcyclohepta-1,3,5-trien-1-yl)ethyl]azepan-4-yl]ethanimine

N-propan-2-yl-1-[1-[(1R)-1-(4-propan-2-ylcyclohepta-1,3,5-trien-1-yl)ethyl]azepan-4-yl]ethanimine (PubChem CID 134478085) has the molecular formula C23H38N2 and a molecular weight of 342.57 g/mol. Its IUPAC name is N-propan-2-yl-1-[1-[(1R)-1-(4-propan-2-ylcyclohepta-1,3,5-trien-1-yl)ethyl]azepan-4-yl]ethanimine.

Molecular Properties

Compound NameN-propan-2-yl-1-[1-[(1R)-1-(4-propan-2-ylcyclohepta-1,3,5-trien-1-yl)ethyl]azepan-4-yl]ethanimine
PubChem CID134478085
Molecular FormulaC23H38N2
Molecular Weight342.57 g/mol
Exact Mass342.30
IUPAC NameN-propan-2-yl-1-[1-[(1R)-1-(4-propan-2-ylcyclohepta-1,3,5-trien-1-yl)ethyl]azepan-4-yl]ethanimine
SMILESC/C(=N\C(C)C)C1CCCN([C@H](C)C2=CC=C(C(C)C)C=CC2)CC1
InChIInChI=1S/C23H38N2/c1-17(2)21-9-7-10-23(13-12-21)20(6)25-15-8-11-22(14-16-25)19(5)24-18(3)4/h7,9,12-13,17-18,20,22H,8,10-11,14-16H2,1-6H3/b24-19+/t20-,22?/m1/s1
InChIKeyCUIHHLMGNHBDBR-OSAJTHIESA-N
XLogP5.82
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.57
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-1-[1-[(1R)-1-(4-propan-2-ylcyclohepta-1,3,5-trien-1-yl)ethyl]azepan-4-yl]ethanimine?
The IUPAC name of N-propan-2-yl-1-[1-[(1R)-1-(4-propan-2-ylcyclohepta-1,3,5-trien-1-yl)ethyl]azepan-4-yl]ethanimine (CID 134478085) is N-propan-2-yl-1-[1-[(1R)-1-(4-propan-2-ylcyclohepta-1,3,5-trien-1-yl)ethyl]azepan-4-yl]ethanimine.
What is the SMILES notation for N-propan-2-yl-1-[1-[(1R)-1-(4-propan-2-ylcyclohepta-1,3,5-trien-1-yl)ethyl]azepan-4-yl]ethanimine?
The canonical SMILES for N-propan-2-yl-1-[1-[(1R)-1-(4-propan-2-ylcyclohepta-1,3,5-trien-1-yl)ethyl]azepan-4-yl]ethanimine is C/C(=N\C(C)C)C1CCCN([C@H](C)C2=CC=C(C(C)C)C=CC2)CC1.
What is the InChIKey of N-propan-2-yl-1-[1-[(1R)-1-(4-propan-2-ylcyclohepta-1,3,5-trien-1-yl)ethyl]azepan-4-yl]ethanimine?
The InChIKey is CUIHHLMGNHBDBR-OSAJTHIESA-N. The full InChI is InChI=1S/C23H38N2/c1-17(2)21-9-7-10-23(13-12-21)20(6)25-15-8-11-22(14-16-25)19(5)24-18(3)4/h7,9,12-13,17-18,20,22H,8,10-11,14-16H2,1-6H3/b24-19+/t20-,22?/m1/s1.
What are the key properties of N-propan-2-yl-1-[1-[(1R)-1-(4-propan-2-ylcyclohepta-1,3,5-trien-1-yl)ethyl]azepan-4-yl]ethanimine?
N-propan-2-yl-1-[1-[(1R)-1-(4-propan-2-ylcyclohepta-1,3,5-trien-1-yl)ethyl]azepan-4-yl]ethanimine has a molecular weight of 342.57 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-1-[1-[(1R)-1-(4-propan-2-ylcyclohepta-1,3,5-trien-1-yl)ethyl]azepan-4-yl]ethanimine is sourced from PubChem (CID 134478085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).