[3-amino-4-(1-iminopent-1-en-2-ylamino)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone

C21H24N4O — CID 122677769

IUPAC[3-amino-4-(1-iminopent-1-en-2-ylamino)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCCCC(=C=N)Nc1ccc(C(=O)N2CCCc3ccccc32)cc1N
InChIInChI=1S/C21H24N4O/c1-2-6-17(14-22)24-19-11-10-16(13-18(19)23)21(26)25-12-5-8-15-7-3-4-9-20(15)25/h3-4,7,9-11,13,22,24H,2,5-6,8,12,23H2,1H3
InChIKeyUHXGBJKUULVJPN-UHFFFAOYSA-N
MW348.45 g/mol
LogP4.21
Rot. Bonds5

About [3-amino-4-(1-iminopent-1-en-2-ylamino)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone

[3-amino-4-(1-iminopent-1-en-2-ylamino)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 122677769) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is [3-amino-4-(1-iminopent-1-en-2-ylamino)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name[3-amino-4-(1-iminopent-1-en-2-ylamino)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
PubChem CID122677769
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name[3-amino-4-(1-iminopent-1-en-2-ylamino)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCCCC(=C=N)Nc1ccc(C(=O)N2CCCc3ccccc32)cc1N
InChIInChI=1S/C21H24N4O/c1-2-6-17(14-22)24-19-11-10-16(13-18(19)23)21(26)25-12-5-8-15-7-3-4-9-20(15)25/h3-4,7,9-11,13,22,24H,2,5-6,8,12,23H2,1H3
InChIKeyUHXGBJKUULVJPN-UHFFFAOYSA-N
XLogP4.21
TPSA82.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-4-fluorophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 23120300
(3-amino-4-isocyanophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 58794290
(4-aminophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 2984117
N-[3-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]propanamide
CID 17309643
3,4-dihydro-2H-quinolin-1-yl-(3,4-dimethylphenyl)methanone
CID 776290
(4-amino-3-methylphenyl)-(2,3-dihydroindol-1-yl)methanone
CID 16794713
N-butyl-4-(3,4-dihydro-2H-quinoline-1-carbonyl)benzamide
CID 109043735
(3-chloro-4-methylphenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 806851
3,4-dihydro-2H-quinolin-1-yl-(1-propylbenzotriazol-5-yl)methanone
CID 53051732
[4-(4-benzylanilino)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 171678806
3,4-dihydro-2H-quinolin-1-yl-(3-methylphenyl)methanone
CID 669077
N-(1-benzoyl-3,4-dihydro-2H-quinolin-6-yl)butanamide
CID 939823

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(1-iminopent-1-en-2-ylamino)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The IUPAC name of [3-amino-4-(1-iminopent-1-en-2-ylamino)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone (CID 122677769) is [3-amino-4-(1-iminopent-1-en-2-ylamino)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for [3-amino-4-(1-iminopent-1-en-2-ylamino)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for [3-amino-4-(1-iminopent-1-en-2-ylamino)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone is CCCC(=C=N)Nc1ccc(C(=O)N2CCCc3ccccc32)cc1N.
What is the InChIKey of [3-amino-4-(1-iminopent-1-en-2-ylamino)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The InChIKey is UHXGBJKUULVJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-2-6-17(14-22)24-19-11-10-16(13-18(19)23)21(26)25-12-5-8-15-7-3-4-9-20(15)25/h3-4,7,9-11,13,22,24H,2,5-6,8,12,23H2,1H3.
What are the key properties of [3-amino-4-(1-iminopent-1-en-2-ylamino)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
[3-amino-4-(1-iminopent-1-en-2-ylamino)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone has a molecular weight of 348.45 g/mol, XLogP of 4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(1-iminopent-1-en-2-ylamino)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 122677769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).