N-[5-chloro-3-[4-(diethylamino)-2-methylphenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]-2,3,4,5-tetramethoxybenzamide

C29H34ClN3O6 — CID 135971945

IUPACN-[5-chloro-3-[4-(diethylamino)-2-methylphenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]-2,3,4,5-tetramethoxybenzamide
SMILESCCN(CC)c1ccc(/N=C2/C=C(NC(=O)c3cc(OC)c(OC)c(OC)c3OC)C(=O)C(Cl)=C2C)c(C)c1
InChIInChI=1S/C29H34ClN3O6/c1-9-33(10-2)18-11-12-20(16(3)13-18)31-21-15-22(25(34)24(30)17(21)4)32-29(35)19-14-23(36-5)27(38-7)28(39-8)26(19)37-6/h11-15H,9-10H2,1-8H3,(H,32,35)/b31-21-
InChIKeyIQTBQVLOHMGCHU-YQYKVWLJSA-N
MW556.06 g/mol
LogP5.36
Rot. Bonds10

About N-[5-chloro-3-[4-(diethylamino)-2-methylphenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]-2,3,4,5-tetramethoxybenzamide

N-[5-chloro-3-[4-(diethylamino)-2-methylphenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]-2,3,4,5-tetramethoxybenzamide (PubChem CID 135971945) has the molecular formula C29H34ClN3O6 and a molecular weight of 556.06 g/mol. Its IUPAC name is N-[5-chloro-3-[4-(diethylamino)-2-methylphenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]-2,3,4,5-tetramethoxybenzamide.

Molecular Properties

Compound NameN-[5-chloro-3-[4-(diethylamino)-2-methylphenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]-2,3,4,5-tetramethoxybenzamide
PubChem CID135971945
Molecular FormulaC29H34ClN3O6
Molecular Weight556.06 g/mol
Exact Mass555.21
IUPAC NameN-[5-chloro-3-[4-(diethylamino)-2-methylphenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]-2,3,4,5-tetramethoxybenzamide
SMILESCCN(CC)c1ccc(/N=C2/C=C(NC(=O)c3cc(OC)c(OC)c(OC)c3OC)C(=O)C(Cl)=C2C)c(C)c1
InChIInChI=1S/C29H34ClN3O6/c1-9-33(10-2)18-11-12-20(16(3)13-18)31-21-15-22(25(34)24(30)17(21)4)32-29(35)19-14-23(36-5)27(38-7)28(39-8)26(19)37-6/h11-15H,9-10H2,1-8H3,(H,32,35)/b31-21-
InChIKeyIQTBQVLOHMGCHU-YQYKVWLJSA-N
XLogP5.36
TPSA98.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.06
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-3-[4-(diethylamino)-2-methylphenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]-2,3,4,5-tetramethoxybenzamide?
The IUPAC name of 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) is N-[5-chloro-3-[4-(diethylamino)-2-methylphenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]-2,3,4,5-tetramethoxybenzamide.
What is the SMILES notation for N-[5-chloro-3-[4-(diethylamino)-2-methylphenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]-2,3,4,5-tetramethoxybenzamide?
The canonical SMILES for N-[5-chloro-3-[4-(diethylamino)-2-methylphenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]-2,3,4,5-tetramethoxybenzamide is CCN(CC)c1ccc(/N=C2/C=C(NC(=O)c3cc(OC)c(OC)c(OC)c3OC)C(=O)C(Cl)=C2C)c(C)c1.
What is the InChIKey of N-[5-chloro-3-[4-(diethylamino)-2-methylphenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]-2,3,4,5-tetramethoxybenzamide?
The InChIKey is IQTBQVLOHMGCHU-YQYKVWLJSA-N. The full InChI is InChI=1S/C29H34ClN3O6/c1-9-33(10-2)18-11-12-20(16(3)13-18)31-21-15-22(25(34)24(30)17(21)4)32-29(35)19-14-23(36-5)27(38-7)28(39-8)26(19)37-6/h11-15H,9-10H2,1-8H3,(H,32,35)/b31-21-.
What are the key properties of N-[5-chloro-3-[4-(diethylamino)-2-methylphenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]-2,3,4,5-tetramethoxybenzamide?
N-[5-chloro-3-[4-(diethylamino)-2-methylphenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]-2,3,4,5-tetramethoxybenzamide has a molecular weight of 556.06 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-3-[4-(diethylamino)-2-methylphenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]-2,3,4,5-tetramethoxybenzamide is sourced from PubChem (CID 135971945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).