2-amino-4-(4-heptoxyphenyl)-6-propyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C26H35N3O — CID 3277776

IUPAC2-amino-4-(4-heptoxyphenyl)-6-propyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCCCCCCOc1ccc(-c2c(C#N)c(N)nc3c2CC(CCC)CC3)cc1
InChIInChI=1S/C26H35N3O/c1-3-5-6-7-8-16-30-21-13-11-20(12-14-21)25-22-17-19(9-4-2)10-15-24(22)29-26(28)23(25)18-27/h11-14,19H,3-10,15-17H2,1-2H3,(H2,28,29)
InChIKeySEWQCPKFGRSHNR-UHFFFAOYSA-N
MW405.59 g/mol
LogP6.46
Rot. Bonds10

About 2-amino-4-(4-heptoxyphenyl)-6-propyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-4-(4-heptoxyphenyl)-6-propyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 3277776) has the molecular formula C26H35N3O and a molecular weight of 405.59 g/mol. Its IUPAC name is 2-amino-4-(4-heptoxyphenyl)-6-propyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-heptoxyphenyl)-6-propyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID3277776
Molecular FormulaC26H35N3O
Molecular Weight405.59 g/mol
Exact Mass405.28
IUPAC Name2-amino-4-(4-heptoxyphenyl)-6-propyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCCCCCCOc1ccc(-c2c(C#N)c(N)nc3c2CC(CCC)CC3)cc1
InChIInChI=1S/C26H35N3O/c1-3-5-6-7-8-16-30-21-13-11-20(12-14-21)25-22-17-19(9-4-2)10-15-24(22)29-26(28)23(25)18-27/h11-14,19H,3-10,15-17H2,1-2H3,(H2,28,29)
InChIKeySEWQCPKFGRSHNR-UHFFFAOYSA-N
XLogP6.46
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.59
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(4-ethylphenyl)-6-propyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3277965
2-amino-4-(4-ethoxy-3-methoxyphenyl)-6-propyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3274886
2-amino-6-phenyl-4-(4-propoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3290835
2-amino-6-ethyl-4-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3255838
2-amino-6-ethyl-4-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3252807
2-amino-4-(4-bromothiophen-2-yl)-6-propyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3285102
2-amino-4-(4-ethoxyphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 4636159
2-amino-6-(4-bromophenyl)-4-(4-hexoxyphenyl)-5-methylpyridine-3-carbonitrile
CID 3343274
2-amino-4-(3-bromo-4-fluorophenyl)-6-ethyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3253007
(6R)-2-amino-4-[3-(2-hydroxyethoxy)phenyl]-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 95542957
2,4-diamino-6-(4-hexoxyphenyl)pyrimidine-5-carbonitrile
CID 169396287
2-amino-4-[4-[3-(dimethylamino)propoxy]phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
CID 56884364

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-heptoxyphenyl)-6-propyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-heptoxyphenyl)-6-propyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 3277776) is 2-amino-4-(4-heptoxyphenyl)-6-propyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-heptoxyphenyl)-6-propyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-heptoxyphenyl)-6-propyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is CCCCCCCOc1ccc(-c2c(C#N)c(N)nc3c2CC(CCC)CC3)cc1.
What is the InChIKey of 2-amino-4-(4-heptoxyphenyl)-6-propyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is SEWQCPKFGRSHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O/c1-3-5-6-7-8-16-30-21-13-11-20(12-14-21)25-22-17-19(9-4-2)10-15-24(22)29-26(28)23(25)18-27/h11-14,19H,3-10,15-17H2,1-2H3,(H2,28,29).
What are the key properties of 2-amino-4-(4-heptoxyphenyl)-6-propyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-4-(4-heptoxyphenyl)-6-propyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 405.59 g/mol, XLogP of 6.46, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-heptoxyphenyl)-6-propyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 3277776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).