3-chloro-N-[(2-fluoro-5-methoxyphenyl)methyl]-6-[(1E,3E)-1-(hexan-2-ylideneamino)hexa-1,3-dien-2-yl]quinolin-4-amine

C29H33ClFN3O — CID 145244605

IUPAC3-chloro-N-[(2-fluoro-5-methoxyphenyl)methyl]-6-[(1E,3E)-1-(hexan-2-ylideneamino)hexa-1,3-dien-2-yl]quinolin-4-amine
SMILESCC/C=C/C(=C\N=C(/C)CCCC)c1ccc2ncc(Cl)c(NCc3cc(OC)ccc3F)c2c1
InChIInChI=1S/C29H33ClFN3O/c1-5-7-9-20(3)32-17-22(10-8-6-2)21-11-14-28-25(16-21)29(26(30)19-33-28)34-18-23-15-24(35-4)12-13-27(23)31/h8,10-17,19H,5-7,9,18H2,1-4H3,(H,33,34)/b10-8+,22-17+,32-20+
InChIKeyQIBNRXPLZZZDST-GUPDWDNXSA-N
MW494.05 g/mol
LogP8.61
Rot. Bonds11

About 3-chloro-N-[(2-fluoro-5-methoxyphenyl)methyl]-6-[(1E,3E)-1-(hexan-2-ylideneamino)hexa-1,3-dien-2-yl]quinolin-4-amine

3-chloro-N-[(2-fluoro-5-methoxyphenyl)methyl]-6-[(1E,3E)-1-(hexan-2-ylideneamino)hexa-1,3-dien-2-yl]quinolin-4-amine (PubChem CID 145244605) has the molecular formula C29H33ClFN3O and a molecular weight of 494.05 g/mol. Its IUPAC name is 3-chloro-N-[(2-fluoro-5-methoxyphenyl)methyl]-6-[(1E,3E)-1-(hexan-2-ylideneamino)hexa-1,3-dien-2-yl]quinolin-4-amine.

Molecular Properties

Compound Name3-chloro-N-[(2-fluoro-5-methoxyphenyl)methyl]-6-[(1E,3E)-1-(hexan-2-ylideneamino)hexa-1,3-dien-2-yl]quinolin-4-amine
PubChem CID145244605
Molecular FormulaC29H33ClFN3O
Molecular Weight494.05 g/mol
Exact Mass493.23
IUPAC Name3-chloro-N-[(2-fluoro-5-methoxyphenyl)methyl]-6-[(1E,3E)-1-(hexan-2-ylideneamino)hexa-1,3-dien-2-yl]quinolin-4-amine
SMILESCC/C=C/C(=C\N=C(/C)CCCC)c1ccc2ncc(Cl)c(NCc3cc(OC)ccc3F)c2c1
InChIInChI=1S/C29H33ClFN3O/c1-5-7-9-20(3)32-17-22(10-8-6-2)21-11-14-28-25(16-21)29(26(30)19-33-28)34-18-23-15-24(35-4)12-13-27(23)31/h8,10-17,19H,5-7,9,18H2,1-4H3,(H,33,34)/b10-8+,22-17+,32-20+
InChIKeyQIBNRXPLZZZDST-GUPDWDNXSA-N
XLogP8.61
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.05
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(R)-quinacrine
CID 446536
(4-Aminobutyl)(3-aminopropyl){3-[(6-chloro-2-methyloxyacridin-9-yl)amino]propyl}amine
CID 470828
7-chloro-N-(4-ethoxyphenyl)-4-quinolinamine
CID 711950
N1,N1-Bis(2-chloroethyl)-N4-(6-chloro-2-methoxy-9-acridinyl)-1,4-pentanediamine
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N1-(2-Chloroethyl)-N3-(6-chloro-2-methoxy-9-acridinyl)-1,3-propanediamine
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Icr 191
CID 54606642
Quinacrine mustard dihydrochloride
CID 20193
4-((6-Chloro-2-methoxyacridin-9(10H)-ylidene)amino)-N,N-diethylpentan-1-amine--hydrogen chloride (1/1)
CID 5351141

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-fluoro-5-methoxyphenyl)methyl]-6-[(1E,3E)-1-(hexan-2-ylideneamino)hexa-1,3-dien-2-yl]quinolin-4-amine?
The IUPAC name of 3-chloro-N-[(2-fluoro-5-methoxyphenyl)methyl]-6-[(1E,3E)-1-(hexan-2-ylideneamino)hexa-1,3-dien-2-yl]quinolin-4-amine (CID 145244605) is 3-chloro-N-[(2-fluoro-5-methoxyphenyl)methyl]-6-[(1E,3E)-1-(hexan-2-ylideneamino)hexa-1,3-dien-2-yl]quinolin-4-amine.
What is the SMILES notation for 3-chloro-N-[(2-fluoro-5-methoxyphenyl)methyl]-6-[(1E,3E)-1-(hexan-2-ylideneamino)hexa-1,3-dien-2-yl]quinolin-4-amine?
The canonical SMILES for 3-chloro-N-[(2-fluoro-5-methoxyphenyl)methyl]-6-[(1E,3E)-1-(hexan-2-ylideneamino)hexa-1,3-dien-2-yl]quinolin-4-amine is CC/C=C/C(=C\N=C(/C)CCCC)c1ccc2ncc(Cl)c(NCc3cc(OC)ccc3F)c2c1.
What is the InChIKey of 3-chloro-N-[(2-fluoro-5-methoxyphenyl)methyl]-6-[(1E,3E)-1-(hexan-2-ylideneamino)hexa-1,3-dien-2-yl]quinolin-4-amine?
The InChIKey is QIBNRXPLZZZDST-GUPDWDNXSA-N. The full InChI is InChI=1S/C29H33ClFN3O/c1-5-7-9-20(3)32-17-22(10-8-6-2)21-11-14-28-25(16-21)29(26(30)19-33-28)34-18-23-15-24(35-4)12-13-27(23)31/h8,10-17,19H,5-7,9,18H2,1-4H3,(H,33,34)/b10-8+,22-17+,32-20+.
What are the key properties of 3-chloro-N-[(2-fluoro-5-methoxyphenyl)methyl]-6-[(1E,3E)-1-(hexan-2-ylideneamino)hexa-1,3-dien-2-yl]quinolin-4-amine?
3-chloro-N-[(2-fluoro-5-methoxyphenyl)methyl]-6-[(1E,3E)-1-(hexan-2-ylideneamino)hexa-1,3-dien-2-yl]quinolin-4-amine has a molecular weight of 494.05 g/mol, XLogP of 8.61, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-fluoro-5-methoxyphenyl)methyl]-6-[(1E,3E)-1-(hexan-2-ylideneamino)hexa-1,3-dien-2-yl]quinolin-4-amine is sourced from PubChem (CID 145244605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).