N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]acetamide

C23H31N13O2 — CID 53326426

IUPACN-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]acetamide
SMILESC/C(=N/N=C(N)N)c1cccc(OCC(=O)Nc2cc(/C(C)=N\N=C(N)N)cc(/C(C)=N/N=C(N)N)c2)c1
InChIInChI=1S/C23H31N13O2/c1-12(31-34-21(24)25)15-5-4-6-19(10-15)38-11-20(37)30-18-8-16(13(2)32-35-22(26)27)7-17(9-18)14(3)33-36-23(28)29/h4-10H,11H2,1-3H3,(H,30,37)(H4,24,25,34)(H4,26,27,35)(H4,28,29,36)/b31-12-,32-13-,33-14+
InChIKeyRENOTXJTGMEFRW-LKNSEYJMSA-N
MW521.59 g/mol
LogP-0.30
Rot. Bonds10

About N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]acetamide

N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]acetamide (PubChem CID 53326426) has the molecular formula C23H31N13O2 and a molecular weight of 521.59 g/mol. Its IUPAC name is N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]acetamide
PubChem CID53326426
Molecular FormulaC23H31N13O2
Molecular Weight521.59 g/mol
Exact Mass521.27
IUPAC NameN-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]acetamide
SMILESC/C(=N/N=C(N)N)c1cccc(OCC(=O)Nc2cc(/C(C)=N\N=C(N)N)cc(/C(C)=N/N=C(N)N)c2)c1
InChIInChI=1S/C23H31N13O2/c1-12(31-34-21(24)25)15-5-4-6-19(10-15)38-11-20(37)30-18-8-16(13(2)32-35-22(26)27)7-17(9-18)14(3)33-36-23(28)29/h4-10H,11H2,1-3H3,(H,30,37)(H4,24,25,34)(H4,26,27,35)(H4,28,29,36)/b31-12-,32-13-,33-14+
InChIKeyRENOTXJTGMEFRW-LKNSEYJMSA-N
XLogP-0.30
TPSA268.61 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.59
LogP ≤ 5-0.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]acetamide?
The IUPAC name of N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]acetamide (CID 53326426) is N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]acetamide.
What is the SMILES notation for N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]acetamide?
The canonical SMILES for N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]acetamide is C/C(=N/N=C(N)N)c1cccc(OCC(=O)Nc2cc(/C(C)=N\N=C(N)N)cc(/C(C)=N/N=C(N)N)c2)c1.
What is the InChIKey of N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]acetamide?
The InChIKey is RENOTXJTGMEFRW-LKNSEYJMSA-N. The full InChI is InChI=1S/C23H31N13O2/c1-12(31-34-21(24)25)15-5-4-6-19(10-15)38-11-20(37)30-18-8-16(13(2)32-35-22(26)27)7-17(9-18)14(3)33-36-23(28)29/h4-10H,11H2,1-3H3,(H,30,37)(H4,24,25,34)(H4,26,27,35)(H4,28,29,36)/b31-12-,32-13-,33-14+.
What are the key properties of N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]acetamide?
N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]acetamide has a molecular weight of 521.59 g/mol, XLogP of -0.30, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]acetamide is sourced from PubChem (CID 53326426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).