1-N,1-N-diethyl-4-N-[6-methoxy-2-[(E)-2-(4-nitrophenyl)ethenyl]quinolin-4-yl]pentane-1,4-diamine

C27H34N4O3 — CID 5285740

IUPAC1-N,1-N-diethyl-4-N-[6-methoxy-2-[(E)-2-(4-nitrophenyl)ethenyl]quinolin-4-yl]pentane-1,4-diamine
SMILESCCN(CC)CCCC(C)Nc1cc(/C=C/c2ccc([N+](=O)[O-])cc2)nc2ccc(OC)cc12
InChIInChI=1S/C27H34N4O3/c1-5-30(6-2)17-7-8-20(3)28-27-18-22(29-26-16-15-24(34-4)19-25(26)27)12-9-21-10-13-23(14-11-21)31(32)33/h9-16,18-20H,5-8,17H2,1-4H3,(H,28,29)/b12-9+
InChIKeyXWBADQOPXPRKBX-FMIVXFBMSA-N
MW462.59 g/mol
LogP6.24
Rot. Bonds12

About 1-N,1-N-diethyl-4-N-[6-methoxy-2-[(E)-2-(4-nitrophenyl)ethenyl]quinolin-4-yl]pentane-1,4-diamine

1-N,1-N-diethyl-4-N-[6-methoxy-2-[(E)-2-(4-nitrophenyl)ethenyl]quinolin-4-yl]pentane-1,4-diamine (PubChem CID 5285740) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 1-N,1-N-diethyl-4-N-[6-methoxy-2-[(E)-2-(4-nitrophenyl)ethenyl]quinolin-4-yl]pentane-1,4-diamine.

Molecular Properties

Compound Name1-N,1-N-diethyl-4-N-[6-methoxy-2-[(E)-2-(4-nitrophenyl)ethenyl]quinolin-4-yl]pentane-1,4-diamine
PubChem CID5285740
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name1-N,1-N-diethyl-4-N-[6-methoxy-2-[(E)-2-(4-nitrophenyl)ethenyl]quinolin-4-yl]pentane-1,4-diamine
SMILESCCN(CC)CCCC(C)Nc1cc(/C=C/c2ccc([N+](=O)[O-])cc2)nc2ccc(OC)cc12
InChIInChI=1S/C27H34N4O3/c1-5-30(6-2)17-7-8-20(3)28-27-18-22(29-26-16-15-24(34-4)19-25(26)27)12-9-21-10-13-23(14-11-21)31(32)33/h9-16,18-20H,5-8,17H2,1-4H3,(H,28,29)/b12-9+
InChIKeyXWBADQOPXPRKBX-FMIVXFBMSA-N
XLogP6.24
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-diethyl-4-N-[6-methoxy-2-[(E)-2-(4-nitrophenyl)ethenyl]quinolin-4-yl]pentane-1,4-diamine?
The IUPAC name of 1-N,1-N-diethyl-4-N-[6-methoxy-2-[(E)-2-(4-nitrophenyl)ethenyl]quinolin-4-yl]pentane-1,4-diamine (CID 5285740) is 1-N,1-N-diethyl-4-N-[6-methoxy-2-[(E)-2-(4-nitrophenyl)ethenyl]quinolin-4-yl]pentane-1,4-diamine.
What is the SMILES notation for 1-N,1-N-diethyl-4-N-[6-methoxy-2-[(E)-2-(4-nitrophenyl)ethenyl]quinolin-4-yl]pentane-1,4-diamine?
The canonical SMILES for 1-N,1-N-diethyl-4-N-[6-methoxy-2-[(E)-2-(4-nitrophenyl)ethenyl]quinolin-4-yl]pentane-1,4-diamine is CCN(CC)CCCC(C)Nc1cc(/C=C/c2ccc([N+](=O)[O-])cc2)nc2ccc(OC)cc12.
What is the InChIKey of 1-N,1-N-diethyl-4-N-[6-methoxy-2-[(E)-2-(4-nitrophenyl)ethenyl]quinolin-4-yl]pentane-1,4-diamine?
The InChIKey is XWBADQOPXPRKBX-FMIVXFBMSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-5-30(6-2)17-7-8-20(3)28-27-18-22(29-26-16-15-24(34-4)19-25(26)27)12-9-21-10-13-23(14-11-21)31(32)33/h9-16,18-20H,5-8,17H2,1-4H3,(H,28,29)/b12-9+.
What are the key properties of 1-N,1-N-diethyl-4-N-[6-methoxy-2-[(E)-2-(4-nitrophenyl)ethenyl]quinolin-4-yl]pentane-1,4-diamine?
1-N,1-N-diethyl-4-N-[6-methoxy-2-[(E)-2-(4-nitrophenyl)ethenyl]quinolin-4-yl]pentane-1,4-diamine has a molecular weight of 462.59 g/mol, XLogP of 6.24, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-diethyl-4-N-[6-methoxy-2-[(E)-2-(4-nitrophenyl)ethenyl]quinolin-4-yl]pentane-1,4-diamine is sourced from PubChem (CID 5285740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).