3-chloro-N-(diaminomethylidene)-5-(dimethylamino)-4-methoxybenzamide;dihydrochloride

C11H17Cl3N4O2 — CID 22076632

IUPAC3-chloro-N-(diaminomethylidene)-5-(dimethylamino)-4-methoxybenzamide;dihydrochloride
SMILESCOc1c(Cl)cc(C(=O)N=C(N)N)cc1N(C)C.Cl.Cl
InChIInChI=1S/C11H15ClN4O2.2ClH/c1-16(2)8-5-6(10(17)15-11(13)14)4-7(12)9(8)18-3;;/h4-5H,1-3H3,(H4,13,14,15,17);2*1H
InChIKeyRQYJKRVZALXPKD-UHFFFAOYSA-N
MW343.64 g/mol
LogP1.67
Rot. Bonds3

About 3-chloro-N-(diaminomethylidene)-5-(dimethylamino)-4-methoxybenzamide;dihydrochloride

3-chloro-N-(diaminomethylidene)-5-(dimethylamino)-4-methoxybenzamide;dihydrochloride (PubChem CID 22076632) has the molecular formula C11H17Cl3N4O2 and a molecular weight of 343.64 g/mol. Its IUPAC name is 3-chloro-N-(diaminomethylidene)-5-(dimethylamino)-4-methoxybenzamide;dihydrochloride.

Molecular Properties

Compound Name3-chloro-N-(diaminomethylidene)-5-(dimethylamino)-4-methoxybenzamide;dihydrochloride
PubChem CID22076632
Molecular FormulaC11H17Cl3N4O2
Molecular Weight343.64 g/mol
Exact Mass342.04
IUPAC Name3-chloro-N-(diaminomethylidene)-5-(dimethylamino)-4-methoxybenzamide;dihydrochloride
SMILESCOc1c(Cl)cc(C(=O)N=C(N)N)cc1N(C)C.Cl.Cl
InChIInChI=1S/C11H15ClN4O2.2ClH/c1-16(2)8-5-6(10(17)15-11(13)14)4-7(12)9(8)18-3;;/h4-5H,1-3H3,(H4,13,14,15,17);2*1H
InChIKeyRQYJKRVZALXPKD-UHFFFAOYSA-N
XLogP1.67
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.64
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-amino-3-chloro-N-(diaminomethylidene)-5-methylbenzamide;dihydrochloride
CID 22076628
3-(N-carbamoylanilino)-4-chloro-N-(diaminomethylidene)benzamide;hydrochloride
CID 67770937
3,5-dichloro-N-(diaminomethylidene)-4-(propylcarbamoylamino)benzamide;hydrochloride
CID 23205951
3-chloro-N-(diaminomethylidene)-5-pyrrol-1-ylbenzamide;hydrochloride
CID 18945331
5-chloro-3-(dimethylamino)-2-methoxybenzoic acid
CID 10728138
N-(3,5-dichloro-2-methoxyphenyl)-N-methylcarbamoyl chloride
CID 115194513
N-(diaminomethylidene)-1,4-dimethoxynaphthalene-2-carboxamide
CID 15940938
(3,5-dichloro-4-methoxyphenyl)-(triazirin-1-yl)methanone
CID 934690
3,5-dichloro-N-(diaminomethylidene)-4-(phenylcarbamoylamino)benzamide;hydrochloride
CID 23205948
[(2R)-1-amino-1-oxopropan-2-yl] 3,5-dichloro-4-methoxybenzoate
CID 9126007
3-chloro-4-methoxy-5-propan-2-yloxybenzamide
CID 152687907
4-chloro-N-(diaminomethylidene)-3-sulfamoylbenzamide;hydrochloride
CID 19096090

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(diaminomethylidene)-5-(dimethylamino)-4-methoxybenzamide;dihydrochloride?
The IUPAC name of 3-chloro-N-(diaminomethylidene)-5-(dimethylamino)-4-methoxybenzamide;dihydrochloride (CID 22076632) is 3-chloro-N-(diaminomethylidene)-5-(dimethylamino)-4-methoxybenzamide;dihydrochloride.
What is the SMILES notation for 3-chloro-N-(diaminomethylidene)-5-(dimethylamino)-4-methoxybenzamide;dihydrochloride?
The canonical SMILES for 3-chloro-N-(diaminomethylidene)-5-(dimethylamino)-4-methoxybenzamide;dihydrochloride is COc1c(Cl)cc(C(=O)N=C(N)N)cc1N(C)C.Cl.Cl.
What is the InChIKey of 3-chloro-N-(diaminomethylidene)-5-(dimethylamino)-4-methoxybenzamide;dihydrochloride?
The InChIKey is RQYJKRVZALXPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O2.2ClH/c1-16(2)8-5-6(10(17)15-11(13)14)4-7(12)9(8)18-3;;/h4-5H,1-3H3,(H4,13,14,15,17);2*1H.
What are the key properties of 3-chloro-N-(diaminomethylidene)-5-(dimethylamino)-4-methoxybenzamide;dihydrochloride?
3-chloro-N-(diaminomethylidene)-5-(dimethylamino)-4-methoxybenzamide;dihydrochloride has a molecular weight of 343.64 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(diaminomethylidene)-5-(dimethylamino)-4-methoxybenzamide;dihydrochloride is sourced from PubChem (CID 22076632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).