2-amino-4-[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]imino-3,5-dimethylcyclohexa-2,5-dien-1-one

C19H25N3O3 — CID 70623245

IUPAC2-amino-4-[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]imino-3,5-dimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=O)C(N)=C(C)/C1=N/c1ccc(N(CCO)CCO)cc1C
InChIInChI=1S/C19H25N3O3/c1-12-10-15(22(6-8-23)7-9-24)4-5-16(12)21-19-13(2)11-17(25)18(20)14(19)3/h4-5,10-11,23-24H,6-9,20H2,1-3H3/b21-19+
InChIKeyNDCLDDXFHFRQBJ-XUTLUUPISA-N
MW343.43 g/mol
LogP1.62
Rot. Bonds6

About 2-amino-4-[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]imino-3,5-dimethylcyclohexa-2,5-dien-1-one

2-amino-4-[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]imino-3,5-dimethylcyclohexa-2,5-dien-1-one (PubChem CID 70623245) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-amino-4-[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]imino-3,5-dimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2-amino-4-[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]imino-3,5-dimethylcyclohexa-2,5-dien-1-one
PubChem CID70623245
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name2-amino-4-[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]imino-3,5-dimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=O)C(N)=C(C)/C1=N/c1ccc(N(CCO)CCO)cc1C
InChIInChI=1S/C19H25N3O3/c1-12-10-15(22(6-8-23)7-9-24)4-5-16(12)21-19-13(2)11-17(25)18(20)14(19)3/h4-5,10-11,23-24H,6-9,20H2,1-3H3/b21-19+
InChIKeyNDCLDDXFHFRQBJ-XUTLUUPISA-N
XLogP1.62
TPSA99.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]imino-3,5-dimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 2-amino-4-[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]imino-3,5-dimethylcyclohexa-2,5-dien-1-one (CID 70623245) is 2-amino-4-[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]imino-3,5-dimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2-amino-4-[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]imino-3,5-dimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 2-amino-4-[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]imino-3,5-dimethylcyclohexa-2,5-dien-1-one is CC1=CC(=O)C(N)=C(C)/C1=N/c1ccc(N(CCO)CCO)cc1C.
What is the InChIKey of 2-amino-4-[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]imino-3,5-dimethylcyclohexa-2,5-dien-1-one?
The InChIKey is NDCLDDXFHFRQBJ-XUTLUUPISA-N. The full InChI is InChI=1S/C19H25N3O3/c1-12-10-15(22(6-8-23)7-9-24)4-5-16(12)21-19-13(2)11-17(25)18(20)14(19)3/h4-5,10-11,23-24H,6-9,20H2,1-3H3/b21-19+.
What are the key properties of 2-amino-4-[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]imino-3,5-dimethylcyclohexa-2,5-dien-1-one?
2-amino-4-[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]imino-3,5-dimethylcyclohexa-2,5-dien-1-one has a molecular weight of 343.43 g/mol, XLogP of 1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]imino-3,5-dimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 70623245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).