6-[[ethyl(propyl)amino]methyl]-4-[(7-iodoquinolin-4-yl)amino]cyclohexa-2,4-dien-1-ol

C21H26IN3O — CID 153301338

IUPAC6-[[ethyl(propyl)amino]methyl]-4-[(7-iodoquinolin-4-yl)amino]cyclohexa-2,4-dien-1-ol
SMILESCCCN(CC)CC1C=C(Nc2ccnc3cc(I)ccc23)C=CC1O
InChIInChI=1S/C21H26IN3O/c1-3-11-25(4-2)14-15-12-17(6-8-21(15)26)24-19-9-10-23-20-13-16(22)5-7-18(19)20/h5-10,12-13,15,21,26H,3-4,11,14H2,1-2H3,(H,23,24)
InChIKeyXWPYKSFMVIEJDN-UHFFFAOYSA-N
MW463.36 g/mol
LogP4.41
Rot. Bonds7

About 6-[[ethyl(propyl)amino]methyl]-4-[(7-iodoquinolin-4-yl)amino]cyclohexa-2,4-dien-1-ol

6-[[ethyl(propyl)amino]methyl]-4-[(7-iodoquinolin-4-yl)amino]cyclohexa-2,4-dien-1-ol (PubChem CID 153301338) has the molecular formula C21H26IN3O and a molecular weight of 463.36 g/mol. Its IUPAC name is 6-[[ethyl(propyl)amino]methyl]-4-[(7-iodoquinolin-4-yl)amino]cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name6-[[ethyl(propyl)amino]methyl]-4-[(7-iodoquinolin-4-yl)amino]cyclohexa-2,4-dien-1-ol
PubChem CID153301338
Molecular FormulaC21H26IN3O
Molecular Weight463.36 g/mol
Exact Mass463.11
IUPAC Name6-[[ethyl(propyl)amino]methyl]-4-[(7-iodoquinolin-4-yl)amino]cyclohexa-2,4-dien-1-ol
SMILESCCCN(CC)CC1C=C(Nc2ccnc3cc(I)ccc23)C=CC1O
InChIInChI=1S/C21H26IN3O/c1-3-11-25(4-2)14-15-12-17(6-8-21(15)26)24-19-9-10-23-20-13-16(22)5-7-18(19)20/h5-10,12-13,15,21,26H,3-4,11,14H2,1-2H3,(H,23,24)
InChIKeyXWPYKSFMVIEJDN-UHFFFAOYSA-N
XLogP4.41
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[[ethyl(propyl)amino]methyl]-4-[(7-iodoquinolin-4-yl)amino]cyclohexa-2,4-dien-1-ol with MolForge

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Related Compounds

N-(7-iodoquinolin-4-yl)-N',N'-dipropylpropane-1,3-diamine
CID 12604276
2-butyl-4-[(7-iodoquinolin-4-yl)amino]-3-(methylaminomethyl)phenol
CID 142403379
2-ethyl-3-[(2-hydroxyethylamino)methyl]-4-[(7-iodoquinolin-4-yl)amino]phenol
CID 135358994
N-(2-chloro-4-fluorophenyl)-7-iodoquinolin-4-amine
CID 44532440
4-[(7-iodoquinolin-4-yl)amino]-3-(methylaminomethyl)-2-propan-2-ylphenol
CID 142403380
2,6-bis(diethylaminomethyl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenol
CID 10096462
N',N'-diethyl-N-(7-hexoxyquinolin-4-yl)ethane-1,2-diamine
CID 78324298
4-[(7-iodoquinolin-4-yl)amino]-2-[(2-methylpropylamino)methyl]phenol
CID 135358668
1-N,1-N-diethyl-2-N-(7-fluoroquinolin-4-yl)propane-1,2-diamine
CID 10778800
2-(diethylamino)ethyl 4-[(7-chloroquinolin-4-yl)amino]benzoate
CID 54005492
4-[(7-iodoquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol
CID 135359000
4-N-(7-chloroquinolin-4-yl)-1-N-ethyl-1-N-pentylpentane-1,4-diamine
CID 178050529

Frequently Asked Questions

What is the IUPAC name of 6-[[ethyl(propyl)amino]methyl]-4-[(7-iodoquinolin-4-yl)amino]cyclohexa-2,4-dien-1-ol?
The IUPAC name of 6-[[ethyl(propyl)amino]methyl]-4-[(7-iodoquinolin-4-yl)amino]cyclohexa-2,4-dien-1-ol (CID 153301338) is 6-[[ethyl(propyl)amino]methyl]-4-[(7-iodoquinolin-4-yl)amino]cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 6-[[ethyl(propyl)amino]methyl]-4-[(7-iodoquinolin-4-yl)amino]cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 6-[[ethyl(propyl)amino]methyl]-4-[(7-iodoquinolin-4-yl)amino]cyclohexa-2,4-dien-1-ol is CCCN(CC)CC1C=C(Nc2ccnc3cc(I)ccc23)C=CC1O.
What is the InChIKey of 6-[[ethyl(propyl)amino]methyl]-4-[(7-iodoquinolin-4-yl)amino]cyclohexa-2,4-dien-1-ol?
The InChIKey is XWPYKSFMVIEJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26IN3O/c1-3-11-25(4-2)14-15-12-17(6-8-21(15)26)24-19-9-10-23-20-13-16(22)5-7-18(19)20/h5-10,12-13,15,21,26H,3-4,11,14H2,1-2H3,(H,23,24).
What are the key properties of 6-[[ethyl(propyl)amino]methyl]-4-[(7-iodoquinolin-4-yl)amino]cyclohexa-2,4-dien-1-ol?
6-[[ethyl(propyl)amino]methyl]-4-[(7-iodoquinolin-4-yl)amino]cyclohexa-2,4-dien-1-ol has a molecular weight of 463.36 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[ethyl(propyl)amino]methyl]-4-[(7-iodoquinolin-4-yl)amino]cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 153301338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).