2-[2-hydroxyethyl(methyl)amino]-5-[4-(6-hydroxyhexylamino)phenyl]iminocyclohex-2-ene-1,4-dione

C21H29N3O4 — CID 123245711

IUPAC2-[2-hydroxyethyl(methyl)amino]-5-[4-(6-hydroxyhexylamino)phenyl]iminocyclohex-2-ene-1,4-dione
SMILESCN(CCO)C1=CC(=O)/C(=N/c2ccc(NCCCCCCO)cc2)CC1=O
InChIInChI=1S/C21H29N3O4/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/h6-9,15,22,25-26H,2-5,10-14H2,1H3/b23-18+
InChIKeyNFJUZHCTCGLFCY-PTGBLXJZSA-N
MW387.48 g/mol
LogP2.07
Rot. Bonds11

About 2-[2-hydroxyethyl(methyl)amino]-5-[4-(6-hydroxyhexylamino)phenyl]iminocyclohex-2-ene-1,4-dione

2-[2-hydroxyethyl(methyl)amino]-5-[4-(6-hydroxyhexylamino)phenyl]iminocyclohex-2-ene-1,4-dione (PubChem CID 123245711) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-[2-hydroxyethyl(methyl)amino]-5-[4-(6-hydroxyhexylamino)phenyl]iminocyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name2-[2-hydroxyethyl(methyl)amino]-5-[4-(6-hydroxyhexylamino)phenyl]iminocyclohex-2-ene-1,4-dione
PubChem CID123245711
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name2-[2-hydroxyethyl(methyl)amino]-5-[4-(6-hydroxyhexylamino)phenyl]iminocyclohex-2-ene-1,4-dione
SMILESCN(CCO)C1=CC(=O)/C(=N/c2ccc(NCCCCCCO)cc2)CC1=O
InChIInChI=1S/C21H29N3O4/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/h6-9,15,22,25-26H,2-5,10-14H2,1H3/b23-18+
InChIKeyNFJUZHCTCGLFCY-PTGBLXJZSA-N
XLogP2.07
TPSA102.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.07
H-Bond Donors ≤ 53
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

6-[4-[[4-[2-hydroxyethyl(methyl)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]anilino]hexanal
CID 163516894
4-[4-[3-[bis(2-hydroxyethyl)amino]propylamino]phenyl]imino-5-imino-2-methylcyclohex-2-en-1-one
CID 90987004
6-(4-ethylsulfonylanilino)hexan-1-ol
CID 103867994
6-(4-propylanilino)hexan-1-ol
CID 103868001
5-(4-butylanilino)pentan-1-ol
CID 62228069
5-(4-bromoanilino)pentan-1-ol
CID 62227139
4-[4-(butylamino)phenyl]imino-6-[4-(ethylamino)phenyl]imino-2-methoxycyclohexane-1,3-dione
CID 123780677
N,N'-bis(4-nitrosophenyl)hexane-1,6-diamine
CID 150734561
10-anilinodecan-1-ol
CID 10955954
N-(5-hydroxypentyl)-N-methyl-4-(propylamino)benzamide
CID 107201178
N-ethyl-4-(5-hydroxypentylamino)benzenesulfonamide
CID 107318094
5-[4-(2-hydroxyethyl)anilino]pentan-1-ol
CID 83962274

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethyl(methyl)amino]-5-[4-(6-hydroxyhexylamino)phenyl]iminocyclohex-2-ene-1,4-dione?
The IUPAC name of 2-[2-hydroxyethyl(methyl)amino]-5-[4-(6-hydroxyhexylamino)phenyl]iminocyclohex-2-ene-1,4-dione (CID 123245711) is 2-[2-hydroxyethyl(methyl)amino]-5-[4-(6-hydroxyhexylamino)phenyl]iminocyclohex-2-ene-1,4-dione.
What is the SMILES notation for 2-[2-hydroxyethyl(methyl)amino]-5-[4-(6-hydroxyhexylamino)phenyl]iminocyclohex-2-ene-1,4-dione?
The canonical SMILES for 2-[2-hydroxyethyl(methyl)amino]-5-[4-(6-hydroxyhexylamino)phenyl]iminocyclohex-2-ene-1,4-dione is CN(CCO)C1=CC(=O)/C(=N/c2ccc(NCCCCCCO)cc2)CC1=O.
What is the InChIKey of 2-[2-hydroxyethyl(methyl)amino]-5-[4-(6-hydroxyhexylamino)phenyl]iminocyclohex-2-ene-1,4-dione?
The InChIKey is NFJUZHCTCGLFCY-PTGBLXJZSA-N. The full InChI is InChI=1S/C21H29N3O4/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/h6-9,15,22,25-26H,2-5,10-14H2,1H3/b23-18+.
What are the key properties of 2-[2-hydroxyethyl(methyl)amino]-5-[4-(6-hydroxyhexylamino)phenyl]iminocyclohex-2-ene-1,4-dione?
2-[2-hydroxyethyl(methyl)amino]-5-[4-(6-hydroxyhexylamino)phenyl]iminocyclohex-2-ene-1,4-dione has a molecular weight of 387.48 g/mol, XLogP of 2.07, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl(methyl)amino]-5-[4-(6-hydroxyhexylamino)phenyl]iminocyclohex-2-ene-1,4-dione is sourced from PubChem (CID 123245711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).