2-[6-carbamimidoyl-2-[4-(diaminomethylideneamino)benzoyl]oxynaphthalen-1-yl]acetic acid

C21H19N5O4 — CID 22443708

IUPAC2-[6-carbamimidoyl-2-[4-(diaminomethylideneamino)benzoyl]oxynaphthalen-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc2c(CC(=O)O)c(OC(=O)c3ccc(N=C(N)N)cc3)ccc2c1
InChIInChI=1S/C21H19N5O4/c22-19(23)13-3-7-15-12(9-13)4-8-17(16(15)10-18(27)28)30-20(29)11-1-5-14(6-2-11)26-21(24)25/h1-9H,10H2,(H3,22,23)(H,27,28)(H4,24,25,26)
InChIKeyVCKFPJOAJZVYQX-UHFFFAOYSA-N
MW405.41 g/mol
LogP1.88
Rot. Bonds6

About 2-[6-carbamimidoyl-2-[4-(diaminomethylideneamino)benzoyl]oxynaphthalen-1-yl]acetic acid

2-[6-carbamimidoyl-2-[4-(diaminomethylideneamino)benzoyl]oxynaphthalen-1-yl]acetic acid (PubChem CID 22443708) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is 2-[6-carbamimidoyl-2-[4-(diaminomethylideneamino)benzoyl]oxynaphthalen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-carbamimidoyl-2-[4-(diaminomethylideneamino)benzoyl]oxynaphthalen-1-yl]acetic acid
PubChem CID22443708
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Name2-[6-carbamimidoyl-2-[4-(diaminomethylideneamino)benzoyl]oxynaphthalen-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc2c(CC(=O)O)c(OC(=O)c3ccc(N=C(N)N)cc3)ccc2c1
InChIInChI=1S/C21H19N5O4/c22-19(23)13-3-7-15-12(9-13)4-8-17(16(15)10-18(27)28)30-20(29)11-1-5-14(6-2-11)26-21(24)25/h1-9H,10H2,(H3,22,23)(H,27,28)(H4,24,25,26)
InChIKeyVCKFPJOAJZVYQX-UHFFFAOYSA-N
XLogP1.88
TPSA177.87 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 51.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-carbamimidoyl-2-[4-(diaminomethylideneamino)benzoyl]oxynaphthalen-1-yl]acetic acid?
The IUPAC name of 2-[6-carbamimidoyl-2-[4-(diaminomethylideneamino)benzoyl]oxynaphthalen-1-yl]acetic acid (CID 22443708) is 2-[6-carbamimidoyl-2-[4-(diaminomethylideneamino)benzoyl]oxynaphthalen-1-yl]acetic acid.
What is the SMILES notation for 2-[6-carbamimidoyl-2-[4-(diaminomethylideneamino)benzoyl]oxynaphthalen-1-yl]acetic acid?
The canonical SMILES for 2-[6-carbamimidoyl-2-[4-(diaminomethylideneamino)benzoyl]oxynaphthalen-1-yl]acetic acid is [H]/N=C(\N)c1ccc2c(CC(=O)O)c(OC(=O)c3ccc(N=C(N)N)cc3)ccc2c1.
What is the InChIKey of 2-[6-carbamimidoyl-2-[4-(diaminomethylideneamino)benzoyl]oxynaphthalen-1-yl]acetic acid?
The InChIKey is VCKFPJOAJZVYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4/c22-19(23)13-3-7-15-12(9-13)4-8-17(16(15)10-18(27)28)30-20(29)11-1-5-14(6-2-11)26-21(24)25/h1-9H,10H2,(H3,22,23)(H,27,28)(H4,24,25,26).
What are the key properties of 2-[6-carbamimidoyl-2-[4-(diaminomethylideneamino)benzoyl]oxynaphthalen-1-yl]acetic acid?
2-[6-carbamimidoyl-2-[4-(diaminomethylideneamino)benzoyl]oxynaphthalen-1-yl]acetic acid has a molecular weight of 405.41 g/mol, XLogP of 1.88, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-carbamimidoyl-2-[4-(diaminomethylideneamino)benzoyl]oxynaphthalen-1-yl]acetic acid is sourced from PubChem (CID 22443708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).