4-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]imino-5-imino-2-methylcyclohex-2-en-1-ol

C20H30N4O3 — CID 91328171

IUPAC4-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]imino-5-imino-2-methylcyclohex-2-en-1-ol
SMILES[H]/N=C1\CC(O)C(C)=C\C1=N/c1ccc(NCCCN(CCO)CCO)cc1
InChIInChI=1S/C20H30N4O3/c1-15-13-19(18(21)14-20(15)27)23-17-5-3-16(4-6-17)22-7-2-8-24(9-11-25)10-12-26/h3-6,13,20-22,25-27H,2,7-12,14H2,1H3/b21-18+,23-19+
InChIKeyYUPSNQNNIHIFEB-DFFNRHJVSA-N
MW374.49 g/mol
LogP1.58
Rot. Bonds10

About 4-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]imino-5-imino-2-methylcyclohex-2-en-1-ol

4-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]imino-5-imino-2-methylcyclohex-2-en-1-ol (PubChem CID 91328171) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is 4-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]imino-5-imino-2-methylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name4-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]imino-5-imino-2-methylcyclohex-2-en-1-ol
PubChem CID91328171
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name4-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]imino-5-imino-2-methylcyclohex-2-en-1-ol
SMILES[H]/N=C1\CC(O)C(C)=C\C1=N/c1ccc(NCCCN(CCO)CCO)cc1
InChIInChI=1S/C20H30N4O3/c1-15-13-19(18(21)14-20(15)27)23-17-5-3-16(4-6-17)22-7-2-8-24(9-11-25)10-12-26/h3-6,13,20-22,25-27H,2,7-12,14H2,1H3/b21-18+,23-19+
InChIKeyYUPSNQNNIHIFEB-DFFNRHJVSA-N
XLogP1.58
TPSA112.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 51.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]imino-5-imino-2-methylcyclohex-2-en-1-one
CID 90987004
4-[4-[2-[bis(2-hydroxyethyl)amino]ethylamino]phenyl]imino-6-chloro-5-imino-2-methylcyclohex-2-en-1-ol
CID 90816004
N,N-bis(2-hydroxyethyl)-3-[4-[(6-imino-4-oxocyclohex-2-en-1-ylidene)amino]anilino]propan-1-amine oxide
CID 90862940
2-[2-hydroxyethyl(methyl)amino]-5-[4-(6-hydroxyhexylamino)phenyl]iminocyclohex-2-ene-1,4-dione
CID 123245711
2-(4-diazenylanilino)ethanol
CID 24884299
4-[4-[2-(diethylamino)ethylamino]anilino]-6-[4-[2-(diethylamino)ethylamino]phenyl]imino-3-hydroxy-2-methylcyclohexa-2,4-dien-1-one
CID 70820257
2-[4-[2-[bis(2-hydroxyethyl)amino]ethylamino]anilino]-5-(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione
CID 70820244
4-[(3-ethoxy-4,6-diiminocyclohex-2-en-1-ylidene)amino]phenol
CID 137031994
N',N'-dimethyl-N-(4-methylsulfanylphenyl)propane-1,3-diamine
CID 114525043
4-[4-[2-(diethylamino)ethylamino]anilino]-6-[4-[2-(diethylamino)ethylamino]phenyl]imino-3-hydroxycyclohexa-2,4-dien-1-one
CID 70820291
N-(4-cyclopentylphenyl)-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 3069993
chloromethane;N-[4-[(1,3-dimethyl-1,2-dihydroimidazol-1-ium-2-yl)diazenyl]phenyl]-N',N'-diethylpropane-1,3-diamine
CID 145155306

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]imino-5-imino-2-methylcyclohex-2-en-1-ol?
The IUPAC name of 4-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]imino-5-imino-2-methylcyclohex-2-en-1-ol (CID 91328171) is 4-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]imino-5-imino-2-methylcyclohex-2-en-1-ol.
What is the SMILES notation for 4-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]imino-5-imino-2-methylcyclohex-2-en-1-ol?
The canonical SMILES for 4-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]imino-5-imino-2-methylcyclohex-2-en-1-ol is [H]/N=C1\CC(O)C(C)=C\C1=N/c1ccc(NCCCN(CCO)CCO)cc1.
What is the InChIKey of 4-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]imino-5-imino-2-methylcyclohex-2-en-1-ol?
The InChIKey is YUPSNQNNIHIFEB-DFFNRHJVSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-15-13-19(18(21)14-20(15)27)23-17-5-3-16(4-6-17)22-7-2-8-24(9-11-25)10-12-26/h3-6,13,20-22,25-27H,2,7-12,14H2,1H3/b21-18+,23-19+.
What are the key properties of 4-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]imino-5-imino-2-methylcyclohex-2-en-1-ol?
4-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]imino-5-imino-2-methylcyclohex-2-en-1-ol has a molecular weight of 374.49 g/mol, XLogP of 1.58, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]imino-5-imino-2-methylcyclohex-2-en-1-ol is sourced from PubChem (CID 91328171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).