1-[4-[(4-amino-6-imino-3-pentoxycyclohexa-2,4-dien-1-ylidene)amino]-N-(2-hydroxyethyl)anilino]ethanol

C21H30N4O3 — CID 138503436

IUPAC1-[4-[(4-amino-6-imino-3-pentoxycyclohexa-2,4-dien-1-ylidene)amino]-N-(2-hydroxyethyl)anilino]ethanol
SMILES[H]/N=C1\C=C(N)C(OCCCCC)=C\C1=N/c1ccc(N(CCO)C(C)O)cc1
InChIInChI=1S/C21H30N4O3/c1-3-4-5-12-28-21-14-20(18(22)13-19(21)23)24-16-6-8-17(9-7-16)25(10-11-26)15(2)27/h6-9,13-15,22,26-27H,3-5,10-12,23H2,1-2H3/b22-18+,24-20+
InChIKeyLWQOSYKFPWDWSY-AXLVWYRQSA-N
MW386.50 g/mol
LogP2.86
Rot. Bonds10

About 1-[4-[(4-amino-6-imino-3-pentoxycyclohexa-2,4-dien-1-ylidene)amino]-N-(2-hydroxyethyl)anilino]ethanol

1-[4-[(4-amino-6-imino-3-pentoxycyclohexa-2,4-dien-1-ylidene)amino]-N-(2-hydroxyethyl)anilino]ethanol (PubChem CID 138503436) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-[4-[(4-amino-6-imino-3-pentoxycyclohexa-2,4-dien-1-ylidene)amino]-N-(2-hydroxyethyl)anilino]ethanol.

Molecular Properties

Compound Name1-[4-[(4-amino-6-imino-3-pentoxycyclohexa-2,4-dien-1-ylidene)amino]-N-(2-hydroxyethyl)anilino]ethanol
PubChem CID138503436
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name1-[4-[(4-amino-6-imino-3-pentoxycyclohexa-2,4-dien-1-ylidene)amino]-N-(2-hydroxyethyl)anilino]ethanol
SMILES[H]/N=C1\C=C(N)C(OCCCCC)=C\C1=N/c1ccc(N(CCO)C(C)O)cc1
InChIInChI=1S/C21H30N4O3/c1-3-4-5-12-28-21-14-20(18(22)13-19(21)23)24-16-6-8-17(9-7-16)25(10-11-26)15(2)27/h6-9,13-15,22,26-27H,3-5,10-12,23H2,1-2H3/b22-18+,24-20+
InChIKeyLWQOSYKFPWDWSY-AXLVWYRQSA-N
XLogP2.86
TPSA115.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-(4-aminophenyl)imino-4-butoxy-3-iminocyclohexa-1,4-dien-1-amine
CID 138503439
2-[3-(4-aminophenyl)imino-4-[ethyl(methyl)amino]-6-iminocyclohexa-1,4-dien-1-yl]oxyethanol
CID 123568757
2-[4-[(3-hexoxy-4,6-diiminocyclohex-2-en-1-ylidene)amino]-N-(2-hydroxyethyl)-3-methylanilino]ethanol
CID 123974124
2-[2-hydroxyethyl-[5-[4-[(4-octoxyphenyl)diazenyl]phenoxy]pentyl]amino]ethanol
CID 101231376
2-(4-amino-N-propan-2-ylanilino)ethanol
CID 18793769
2-[N-[1-(2-methoxyethoxy)ethyl]-4-nitrosoanilino]ethanol
CID 19098988
2-[6-amino-4-imino-3-[2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol
CID 123193698
5-heptoxy-3-iminoisoindol-1-amine
CID 139672262
hexyl 4-[hexyl(propan-2-yl)amino]benzoate
CID 139788794
2-(4-amino-N-ethyl-3-propoxyanilino)ethanol
CID 63670341
(1R)-1-(4-pentoxyphenyl)ethanol
CID 25324369
1,3-bis[4-[(4-decoxyphenyl)diazenyl]phenoxy]propan-2-ol
CID 101214976

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-amino-6-imino-3-pentoxycyclohexa-2,4-dien-1-ylidene)amino]-N-(2-hydroxyethyl)anilino]ethanol?
The IUPAC name of 1-[4-[(4-amino-6-imino-3-pentoxycyclohexa-2,4-dien-1-ylidene)amino]-N-(2-hydroxyethyl)anilino]ethanol (CID 138503436) is 1-[4-[(4-amino-6-imino-3-pentoxycyclohexa-2,4-dien-1-ylidene)amino]-N-(2-hydroxyethyl)anilino]ethanol.
What is the SMILES notation for 1-[4-[(4-amino-6-imino-3-pentoxycyclohexa-2,4-dien-1-ylidene)amino]-N-(2-hydroxyethyl)anilino]ethanol?
The canonical SMILES for 1-[4-[(4-amino-6-imino-3-pentoxycyclohexa-2,4-dien-1-ylidene)amino]-N-(2-hydroxyethyl)anilino]ethanol is [H]/N=C1\C=C(N)C(OCCCCC)=C\C1=N/c1ccc(N(CCO)C(C)O)cc1.
What is the InChIKey of 1-[4-[(4-amino-6-imino-3-pentoxycyclohexa-2,4-dien-1-ylidene)amino]-N-(2-hydroxyethyl)anilino]ethanol?
The InChIKey is LWQOSYKFPWDWSY-AXLVWYRQSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-3-4-5-12-28-21-14-20(18(22)13-19(21)23)24-16-6-8-17(9-7-16)25(10-11-26)15(2)27/h6-9,13-15,22,26-27H,3-5,10-12,23H2,1-2H3/b22-18+,24-20+.
What are the key properties of 1-[4-[(4-amino-6-imino-3-pentoxycyclohexa-2,4-dien-1-ylidene)amino]-N-(2-hydroxyethyl)anilino]ethanol?
1-[4-[(4-amino-6-imino-3-pentoxycyclohexa-2,4-dien-1-ylidene)amino]-N-(2-hydroxyethyl)anilino]ethanol has a molecular weight of 386.50 g/mol, XLogP of 2.86, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-amino-6-imino-3-pentoxycyclohexa-2,4-dien-1-ylidene)amino]-N-(2-hydroxyethyl)anilino]ethanol is sourced from PubChem (CID 138503436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).