N-[3-[(3E)-5-chloro-4-methylhexa-1,3,5-trien-3-yl]azetidin-3-yl]quinolin-7-amine;ethane

C23H32ClN3 — CID 177346395

IUPACN-[3-[(3E)-5-chloro-4-methylhexa-1,3,5-trien-3-yl]azetidin-3-yl]quinolin-7-amine;ethane
SMILESC=C/C(=C(/C)C(=C)Cl)C1(Nc2ccc3cccnc3c2)CNC1.CC.CC
InChIInChI=1S/C19H20ClN3.2C2H6/c1-4-17(13(2)14(3)20)19(11-21-12-19)23-16-8-7-15-6-5-9-22-18(15)10-16;2*1-2/h4-10,21,23H,1,3,11-12H2,2H3;2*1-2H3/b17-13+;;
InChIKeyCTNBNGMOPOSILV-ZEIDDFDZSA-N
MW385.98 g/mol
LogP6.30
Rot. Bonds5

About N-[3-[(3E)-5-chloro-4-methylhexa-1,3,5-trien-3-yl]azetidin-3-yl]quinolin-7-amine;ethane

N-[3-[(3E)-5-chloro-4-methylhexa-1,3,5-trien-3-yl]azetidin-3-yl]quinolin-7-amine;ethane (PubChem CID 177346395) has the molecular formula C23H32ClN3 and a molecular weight of 385.98 g/mol. Its IUPAC name is N-[3-[(3E)-5-chloro-4-methylhexa-1,3,5-trien-3-yl]azetidin-3-yl]quinolin-7-amine;ethane.

Molecular Properties

Compound NameN-[3-[(3E)-5-chloro-4-methylhexa-1,3,5-trien-3-yl]azetidin-3-yl]quinolin-7-amine;ethane
PubChem CID177346395
Molecular FormulaC23H32ClN3
Molecular Weight385.98 g/mol
Exact Mass385.23
IUPAC NameN-[3-[(3E)-5-chloro-4-methylhexa-1,3,5-trien-3-yl]azetidin-3-yl]quinolin-7-amine;ethane
SMILESC=C/C(=C(/C)C(=C)Cl)C1(Nc2ccc3cccnc3c2)CNC1.CC.CC
InChIInChI=1S/C19H20ClN3.2C2H6/c1-4-17(13(2)14(3)20)19(11-21-12-19)23-16-8-7-15-6-5-9-22-18(15)10-16;2*1-2/h4-10,21,23H,1,3,11-12H2,2H3;2*1-2H3/b17-13+;;
InChIKeyCTNBNGMOPOSILV-ZEIDDFDZSA-N
XLogP6.30
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.98
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-chloro-2-methylphenyl)thietan-3-yl]quinolin-7-amine
CID 177346190
hydron;N-quinolin-7-ylformamide
CID 174867438
ethane;N-quinolin-7-ylpentanamide
CID 156648097
ethane;quinolin-7-ol
CID 143537862
1-quinolin-7-ylprop-2-en-1-one
CID 103453564
prop-1-ene;quinoline
CID 159640565
N-(6-chloro-5-ethylpyrazin-2-yl)quinolin-7-amine
CID 89011070
3-quinolin-7-ylpiperidin-3-ol
CID 81216263
N-[3-[2-(trifluoromethyl)phenyl]oxetan-3-yl]quinolin-7-amine
CID 177346231
3-ethyl-N-quinolin-6-ylpyrrolidine-3-carboxamide
CID 63141954
N-[3-[2-methyl-3-(trifluoromethyl)phenyl]oxetan-3-yl]quinolin-7-amine
CID 177346406
ethane;methanol;quinoline
CID 90686502

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3E)-5-chloro-4-methylhexa-1,3,5-trien-3-yl]azetidin-3-yl]quinolin-7-amine;ethane?
The IUPAC name of N-[3-[(3E)-5-chloro-4-methylhexa-1,3,5-trien-3-yl]azetidin-3-yl]quinolin-7-amine;ethane (CID 177346395) is N-[3-[(3E)-5-chloro-4-methylhexa-1,3,5-trien-3-yl]azetidin-3-yl]quinolin-7-amine;ethane.
What is the SMILES notation for N-[3-[(3E)-5-chloro-4-methylhexa-1,3,5-trien-3-yl]azetidin-3-yl]quinolin-7-amine;ethane?
The canonical SMILES for N-[3-[(3E)-5-chloro-4-methylhexa-1,3,5-trien-3-yl]azetidin-3-yl]quinolin-7-amine;ethane is C=C/C(=C(/C)C(=C)Cl)C1(Nc2ccc3cccnc3c2)CNC1.CC.CC.
What is the InChIKey of N-[3-[(3E)-5-chloro-4-methylhexa-1,3,5-trien-3-yl]azetidin-3-yl]quinolin-7-amine;ethane?
The InChIKey is CTNBNGMOPOSILV-ZEIDDFDZSA-N. The full InChI is InChI=1S/C19H20ClN3.2C2H6/c1-4-17(13(2)14(3)20)19(11-21-12-19)23-16-8-7-15-6-5-9-22-18(15)10-16;2*1-2/h4-10,21,23H,1,3,11-12H2,2H3;2*1-2H3/b17-13+;;.
What are the key properties of N-[3-[(3E)-5-chloro-4-methylhexa-1,3,5-trien-3-yl]azetidin-3-yl]quinolin-7-amine;ethane?
N-[3-[(3E)-5-chloro-4-methylhexa-1,3,5-trien-3-yl]azetidin-3-yl]quinolin-7-amine;ethane has a molecular weight of 385.98 g/mol, XLogP of 6.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3E)-5-chloro-4-methylhexa-1,3,5-trien-3-yl]azetidin-3-yl]quinolin-7-amine;ethane is sourced from PubChem (CID 177346395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).