N-(diaminomethylidene)-4-(3,6-dichlorocyclohepta-1,3,5-trien-1-yl)-2-methyl-2,5-dihydro-1-benzoxepine-7-carboxamide

C20H19Cl2N3O2 — CID 143762547

IUPACN-(diaminomethylidene)-4-(3,6-dichlorocyclohepta-1,3,5-trien-1-yl)-2-methyl-2,5-dihydro-1-benzoxepine-7-carboxamide
SMILESCC1C=C(C2=CC(Cl)=CC=C(Cl)C2)Cc2cc(C(=O)N=C(N)N)ccc2O1
InChIInChI=1S/C20H19Cl2N3O2/c1-11-6-13(14-9-16(21)3-4-17(22)10-14)8-15-7-12(2-5-18(15)27-11)19(26)25-20(23)24/h2-7,9,11H,8,10H2,1H3,(H4,23,24,25,26)
InChIKeyCGDMTZQYTLVJBR-UHFFFAOYSA-N
MW404.30 g/mol
LogP3.93
Rot. Bonds2

About N-(diaminomethylidene)-4-(3,6-dichlorocyclohepta-1,3,5-trien-1-yl)-2-methyl-2,5-dihydro-1-benzoxepine-7-carboxamide

N-(diaminomethylidene)-4-(3,6-dichlorocyclohepta-1,3,5-trien-1-yl)-2-methyl-2,5-dihydro-1-benzoxepine-7-carboxamide (PubChem CID 143762547) has the molecular formula C20H19Cl2N3O2 and a molecular weight of 404.30 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-(3,6-dichlorocyclohepta-1,3,5-trien-1-yl)-2-methyl-2,5-dihydro-1-benzoxepine-7-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-(3,6-dichlorocyclohepta-1,3,5-trien-1-yl)-2-methyl-2,5-dihydro-1-benzoxepine-7-carboxamide
PubChem CID143762547
Molecular FormulaC20H19Cl2N3O2
Molecular Weight404.30 g/mol
Exact Mass403.09
IUPAC NameN-(diaminomethylidene)-4-(3,6-dichlorocyclohepta-1,3,5-trien-1-yl)-2-methyl-2,5-dihydro-1-benzoxepine-7-carboxamide
SMILESCC1C=C(C2=CC(Cl)=CC=C(Cl)C2)Cc2cc(C(=O)N=C(N)N)ccc2O1
InChIInChI=1S/C20H19Cl2N3O2/c1-11-6-13(14-9-16(21)3-4-17(22)10-14)8-15-7-12(2-5-18(15)27-11)19(26)25-20(23)24/h2-7,9,11H,8,10H2,1H3,(H4,23,24,25,26)
InChIKeyCGDMTZQYTLVJBR-UHFFFAOYSA-N
XLogP3.93
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(diaminomethylidene)-4-(2-fluoro-5-methoxyphenyl)-2-methyl-2H-chromene-6-carboxamide
CID 58407247
N-(diaminomethylidene)-2-methyl-4-(1-methyl-2H-pyridin-4-yl)-2H-chromene-6-carboxamide
CID 143762508
3-chloro-4-cyclopentyloxy-N-(diaminomethylidene)benzamide;hydrochloride
CID 23195924
8-(4-chloro-2-fluorophenyl)-N-(diaminomethylidene)-7-methyl-5,6-dihydronaphthalene-2-carboxamide
CID 58407081
N-(diaminomethylidene)-4-(3-phenylphenyl)-2H-chromene-6-carboxamide
CID 58406656
10-amino-N-(diaminomethylidene)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
CID 11660241
N-(diaminomethylidene)-4-(2-methoxyphenyl)-2H-chromene-6-carboxamide
CID 58407485
4-(2,6-dichlorophenyl)-2-methyl-2H-chromene-6-carboxylic acid
CID 58407461
N-(diaminomethylidene)-4-methyl-3-oxo-1,4-benzoxazine-7-carboxamide
CID 10610532
N-(diaminomethylidene)-2,2-dimethyl-4-phenylchromene-6-carboxamide
CID 58406678
4-chloro-N-(diaminomethylidene)-3-sulfamoylbenzamide;hydrochloride
CID 19096090
N-(diaminomethylidene)-2,2-dimethyl-8-nitro-3,4-dihydrochromene-6-carboxamide
CID 146032610

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-(3,6-dichlorocyclohepta-1,3,5-trien-1-yl)-2-methyl-2,5-dihydro-1-benzoxepine-7-carboxamide?
The IUPAC name of N-(diaminomethylidene)-4-(3,6-dichlorocyclohepta-1,3,5-trien-1-yl)-2-methyl-2,5-dihydro-1-benzoxepine-7-carboxamide (CID 143762547) is N-(diaminomethylidene)-4-(3,6-dichlorocyclohepta-1,3,5-trien-1-yl)-2-methyl-2,5-dihydro-1-benzoxepine-7-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-4-(3,6-dichlorocyclohepta-1,3,5-trien-1-yl)-2-methyl-2,5-dihydro-1-benzoxepine-7-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-4-(3,6-dichlorocyclohepta-1,3,5-trien-1-yl)-2-methyl-2,5-dihydro-1-benzoxepine-7-carboxamide is CC1C=C(C2=CC(Cl)=CC=C(Cl)C2)Cc2cc(C(=O)N=C(N)N)ccc2O1.
What is the InChIKey of N-(diaminomethylidene)-4-(3,6-dichlorocyclohepta-1,3,5-trien-1-yl)-2-methyl-2,5-dihydro-1-benzoxepine-7-carboxamide?
The InChIKey is CGDMTZQYTLVJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O2/c1-11-6-13(14-9-16(21)3-4-17(22)10-14)8-15-7-12(2-5-18(15)27-11)19(26)25-20(23)24/h2-7,9,11H,8,10H2,1H3,(H4,23,24,25,26).
What are the key properties of N-(diaminomethylidene)-4-(3,6-dichlorocyclohepta-1,3,5-trien-1-yl)-2-methyl-2,5-dihydro-1-benzoxepine-7-carboxamide?
N-(diaminomethylidene)-4-(3,6-dichlorocyclohepta-1,3,5-trien-1-yl)-2-methyl-2,5-dihydro-1-benzoxepine-7-carboxamide has a molecular weight of 404.30 g/mol, XLogP of 3.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-(3,6-dichlorocyclohepta-1,3,5-trien-1-yl)-2-methyl-2,5-dihydro-1-benzoxepine-7-carboxamide is sourced from PubChem (CID 143762547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).