6-amino-2-chloro-4-[4-(diethylamino)-2-methylphenyl]imino-3-ethylcyclohexa-2,5-dien-1-one

C19H24ClN3O — CID 144909441

IUPAC6-amino-2-chloro-4-[4-(diethylamino)-2-methylphenyl]imino-3-ethylcyclohexa-2,5-dien-1-one
SMILESCCC1=C(Cl)C(=O)C(N)=C/C1=N\c1ccc(N(CC)CC)cc1C
InChIInChI=1S/C19H24ClN3O/c1-5-14-17(11-15(21)19(24)18(14)20)22-16-9-8-13(10-12(16)4)23(6-2)7-3/h8-11H,5-7,21H2,1-4H3/b22-17+
InChIKeyKSACVXFYBMQDJR-OQKWZONESA-N
MW345.87 g/mol
LogP4.24
Rot. Bonds5

About 6-amino-2-chloro-4-[4-(diethylamino)-2-methylphenyl]imino-3-ethylcyclohexa-2,5-dien-1-one

6-amino-2-chloro-4-[4-(diethylamino)-2-methylphenyl]imino-3-ethylcyclohexa-2,5-dien-1-one (PubChem CID 144909441) has the molecular formula C19H24ClN3O and a molecular weight of 345.87 g/mol. Its IUPAC name is 6-amino-2-chloro-4-[4-(diethylamino)-2-methylphenyl]imino-3-ethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name6-amino-2-chloro-4-[4-(diethylamino)-2-methylphenyl]imino-3-ethylcyclohexa-2,5-dien-1-one
PubChem CID144909441
Molecular FormulaC19H24ClN3O
Molecular Weight345.87 g/mol
Exact Mass345.16
IUPAC Name6-amino-2-chloro-4-[4-(diethylamino)-2-methylphenyl]imino-3-ethylcyclohexa-2,5-dien-1-one
SMILESCCC1=C(Cl)C(=O)C(N)=C/C1=N\c1ccc(N(CC)CC)cc1C
InChIInChI=1S/C19H24ClN3O/c1-5-14-17(11-15(21)19(24)18(14)20)22-16-9-8-13(10-12(16)4)23(6-2)7-3/h8-11H,5-7,21H2,1-4H3/b22-17+
InChIKeyKSACVXFYBMQDJR-OQKWZONESA-N
XLogP4.24
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.87
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-chloro-3-[4-(diethylamino)-2-methylphenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 135971933
N-[5-chloro-3-[4-(diethylamino)-2-methylphenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]-2,3,4,5-tetramethoxybenzamide
CID 135971945
[4-(diethylamino)-2-methylphenyl]iminoazanium
CID 4185821
11,23-bis[[4-(diethylamino)-2-methylphenyl]imino]-26,28-dihydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,12,15,17,19(26),21-decaene-25,27-dione
CID 15265890
4-bis[4-(diethylamino)-2-methylphenyl]arsanyl-N,N-diethyl-3-methylaniline
CID 91746010
3-(diethylamino)-6-[4-(diethylamino)-2-hydroxyphenyl]iminocyclohexa-2,4-dien-1-one
CID 100989983
5-(diethylamino)-2-[[4-[4-[[4-(diethylamino)-2-hydroxyphenyl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]phenol
CID 137081566
2-amino-4-[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]imino-3,5-dimethylcyclohexa-2,5-dien-1-one
CID 70623245
methyl 2-[N-ethyl-3-methyl-4-(methyldiazenyl)anilino]ethanesulfonate
CID 23382176
4-N,4-N,2-triethylbenzene-1,4-diamine;hydrochloride
CID 68622660
4-N,4-N-diethyl-2,6-dimethylbenzene-1,4-diamine
CID 14746073
6-butyl-3-[4-(diethylamino)-2-methylphenyl]imino-2,5-dimethylpyrazolo[1,5-a]pyridin-7-one
CID 58883157

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-chloro-4-[4-(diethylamino)-2-methylphenyl]imino-3-ethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 6-amino-2-chloro-4-[4-(diethylamino)-2-methylphenyl]imino-3-ethylcyclohexa-2,5-dien-1-one (CID 144909441) is 6-amino-2-chloro-4-[4-(diethylamino)-2-methylphenyl]imino-3-ethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 6-amino-2-chloro-4-[4-(diethylamino)-2-methylphenyl]imino-3-ethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 6-amino-2-chloro-4-[4-(diethylamino)-2-methylphenyl]imino-3-ethylcyclohexa-2,5-dien-1-one is CCC1=C(Cl)C(=O)C(N)=C/C1=N\c1ccc(N(CC)CC)cc1C.
What is the InChIKey of 6-amino-2-chloro-4-[4-(diethylamino)-2-methylphenyl]imino-3-ethylcyclohexa-2,5-dien-1-one?
The InChIKey is KSACVXFYBMQDJR-OQKWZONESA-N. The full InChI is InChI=1S/C19H24ClN3O/c1-5-14-17(11-15(21)19(24)18(14)20)22-16-9-8-13(10-12(16)4)23(6-2)7-3/h8-11H,5-7,21H2,1-4H3/b22-17+.
What are the key properties of 6-amino-2-chloro-4-[4-(diethylamino)-2-methylphenyl]imino-3-ethylcyclohexa-2,5-dien-1-one?
6-amino-2-chloro-4-[4-(diethylamino)-2-methylphenyl]imino-3-ethylcyclohexa-2,5-dien-1-one has a molecular weight of 345.87 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-chloro-4-[4-(diethylamino)-2-methylphenyl]imino-3-ethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 144909441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).