6-[4-[[4-[2-hydroxyethyl(methyl)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]anilino]hexanal

C21H27N3O4 — CID 163516894

IUPAC6-[4-[[4-[2-hydroxyethyl(methyl)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]anilino]hexanal
SMILESCN(CCO)C1=CC(=O)C(Nc2ccc(NCCCCCC=O)cc2)=CC1=O
InChIInChI=1S/C21H27N3O4/c1-24(11-13-26)19-15-20(27)18(14-21(19)28)23-17-8-6-16(7-9-17)22-10-4-2-3-5-12-25/h6-9,12,14-15,22-23,26H,2-5,10-11,13H2,1H3
InChIKeyDHNGRUHWUMUQHQ-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.11
Rot. Bonds12

About 6-[4-[[4-[2-hydroxyethyl(methyl)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]anilino]hexanal

6-[4-[[4-[2-hydroxyethyl(methyl)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]anilino]hexanal (PubChem CID 163516894) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 6-[4-[[4-[2-hydroxyethyl(methyl)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]anilino]hexanal.

Molecular Properties

Compound Name6-[4-[[4-[2-hydroxyethyl(methyl)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]anilino]hexanal
PubChem CID163516894
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name6-[4-[[4-[2-hydroxyethyl(methyl)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]anilino]hexanal
SMILESCN(CCO)C1=CC(=O)C(Nc2ccc(NCCCCCC=O)cc2)=CC1=O
InChIInChI=1S/C21H27N3O4/c1-24(11-13-26)19-15-20(27)18(14-21(19)28)23-17-8-6-16(7-9-17)22-10-4-2-3-5-12-25/h6-9,12,14-15,22-23,26H,2-5,10-11,13H2,1H3
InChIKeyDHNGRUHWUMUQHQ-UHFFFAOYSA-N
XLogP2.11
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 6-[4-[[4-[2-hydroxyethyl(methyl)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]anilino]hexanal with MolForge

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Related Compounds

2-[2-hydroxyethyl(methyl)amino]-5-[4-(6-hydroxyhexylamino)phenyl]iminocyclohex-2-ene-1,4-dione
CID 123245711
2-[4-[2-[bis(2-hydroxyethyl)amino]ethylamino]anilino]-5-(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione
CID 70820244
5-(4-methylanilino)pentanal
CID 89217806
6-[3-(dimethylamino)-4-methylanilino]hexanal
CID 88587221
6-(4-benzoylanilino)hexanal
CID 100969880
N-[5-[4-[bis(2-hydroxyethyl)amino]anilino]pentyl]-2-methylpropane-2-sulfonamide
CID 70939625
6-[methyl(phosphanyl)amino]hexanal
CID 146297565
5-(4-bromoanilino)pentan-1-ol
CID 62227139
6-(4-ethylsulfonylanilino)hexan-1-ol
CID 103867994
4-(nonadecylamino)benzaldehyde
CID 20556317
5-amino-2-[4-[2-(diethylamino)ethylamino]anilino]-4-[4-[2-(diethylamino)ethylamino]phenyl]iminocyclohexa-2,5-dien-1-one
CID 70820288
4-hydroxybutyl 4-(hexadecylamino)benzoate
CID 13019378

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-[2-hydroxyethyl(methyl)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]anilino]hexanal?
The IUPAC name of 6-[4-[[4-[2-hydroxyethyl(methyl)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]anilino]hexanal (CID 163516894) is 6-[4-[[4-[2-hydroxyethyl(methyl)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]anilino]hexanal.
What is the SMILES notation for 6-[4-[[4-[2-hydroxyethyl(methyl)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]anilino]hexanal?
The canonical SMILES for 6-[4-[[4-[2-hydroxyethyl(methyl)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]anilino]hexanal is CN(CCO)C1=CC(=O)C(Nc2ccc(NCCCCCC=O)cc2)=CC1=O.
What is the InChIKey of 6-[4-[[4-[2-hydroxyethyl(methyl)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]anilino]hexanal?
The InChIKey is DHNGRUHWUMUQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-24(11-13-26)19-15-20(27)18(14-21(19)28)23-17-8-6-16(7-9-17)22-10-4-2-3-5-12-25/h6-9,12,14-15,22-23,26H,2-5,10-11,13H2,1H3.
What are the key properties of 6-[4-[[4-[2-hydroxyethyl(methyl)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]anilino]hexanal?
6-[4-[[4-[2-hydroxyethyl(methyl)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]anilino]hexanal has a molecular weight of 385.46 g/mol, XLogP of 2.11, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-[2-hydroxyethyl(methyl)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]anilino]hexanal is sourced from PubChem (CID 163516894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).