N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylperoxysulfanylbenzamide

C19H23N5O5S — CID 54512610

IUPACN-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylperoxysulfanylbenzamide
SMILESCOOSc1cc(C(=O)N=C(N)N)ccc1Oc1ccc(NC(=O)CN(C)C)cc1
InChIInChI=1S/C19H23N5O5S/c1-24(2)11-17(25)22-13-5-7-14(8-6-13)28-15-9-4-12(18(26)23-19(20)21)10-16(15)30-29-27-3/h4-10H,11H2,1-3H3,(H,22,25)(H4,20,21,23,26)
InChIKeyYKEXUDNTOKUDHF-UHFFFAOYSA-N
MW433.49 g/mol
LogP1.98
Rot. Bonds9

About N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylperoxysulfanylbenzamide

N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylperoxysulfanylbenzamide (PubChem CID 54512610) has the molecular formula C19H23N5O5S and a molecular weight of 433.49 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylperoxysulfanylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylperoxysulfanylbenzamide
PubChem CID54512610
Molecular FormulaC19H23N5O5S
Molecular Weight433.49 g/mol
Exact Mass433.14
IUPAC NameN-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylperoxysulfanylbenzamide
SMILESCOOSc1cc(C(=O)N=C(N)N)ccc1Oc1ccc(NC(=O)CN(C)C)cc1
InChIInChI=1S/C19H23N5O5S/c1-24(2)11-17(25)22-13-5-7-14(8-6-13)28-15-9-4-12(18(26)23-19(20)21)10-16(15)30-29-27-3/h4-10H,11H2,1-3H3,(H,22,25)(H4,20,21,23,26)
InChIKeyYKEXUDNTOKUDHF-UHFFFAOYSA-N
XLogP1.98
TPSA141.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide
CID 57134459
N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride
CID 70266490
N-(3-amino-4-methoxyphenyl)-2-(dimethylamino)acetamide;hydrochloride
CID 67315900
3-acetyl-N-(diaminomethylidene)-4-(4-fluorophenoxy)benzamide
CID 22078551
4-[[2-(dimethylamino)acetyl]amino]-N-methylbenzamide
CID 54843994
4-(2-amino-2-oxoethoxy)-3-methoxy-N-methyl-N-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]benzamide
CID 31619702
N-[3-(carbamothioylamino)phenyl]-2-(dimethylamino)acetamide
CID 169356675
4-[[2-(dimethylamino)acetyl]amino]-N,N-diethylbenzamide
CID 54843896
N-[3-(carbamothioylamino)-4-methylphenyl]-2-(dimethylamino)acetamide
CID 169356345
2-(3,4-dimethoxyphenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylacetamide
CID 27793346
N-(2-anilino-2-oxoethyl)-3,4-dimethoxy-N-methylbenzamide
CID 46418355
N-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-(dimethylamino)acetamide
CID 168602315

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylperoxysulfanylbenzamide?
The IUPAC name of N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylperoxysulfanylbenzamide (CID 54512610) is N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylperoxysulfanylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylperoxysulfanylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylperoxysulfanylbenzamide is COOSc1cc(C(=O)N=C(N)N)ccc1Oc1ccc(NC(=O)CN(C)C)cc1.
What is the InChIKey of N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylperoxysulfanylbenzamide?
The InChIKey is YKEXUDNTOKUDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O5S/c1-24(2)11-17(25)22-13-5-7-14(8-6-13)28-15-9-4-12(18(26)23-19(20)21)10-16(15)30-29-27-3/h4-10H,11H2,1-3H3,(H,22,25)(H4,20,21,23,26).
What are the key properties of N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylperoxysulfanylbenzamide?
N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylperoxysulfanylbenzamide has a molecular weight of 433.49 g/mol, XLogP of 1.98, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylperoxysulfanylbenzamide is sourced from PubChem (CID 54512610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).