2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-naphthalen-2-ylacetic acid

C19H17N3O3 — CID 87905146

IUPAC2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-naphthalen-2-ylacetic acid
SMILESN/C(=N\O)c1ccc(NC(C(=O)O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C19H17N3O3/c20-18(22-25)13-7-9-16(10-8-13)21-17(19(23)24)15-6-5-12-3-1-2-4-14(12)11-15/h1-11,17,21,25H,(H2,20,22)(H,23,24)
InChIKeyNHJPTCHQTIGGNQ-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.17
Rot. Bonds5

About 2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-naphthalen-2-ylacetic acid

2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-naphthalen-2-ylacetic acid (PubChem CID 87905146) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-naphthalen-2-ylacetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-naphthalen-2-ylacetic acid
PubChem CID87905146
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-naphthalen-2-ylacetic acid
SMILESN/C(=N\O)c1ccc(NC(C(=O)O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C19H17N3O3/c20-18(22-25)13-7-9-16(10-8-13)21-17(19(23)24)15-6-5-12-3-1-2-4-14(12)11-15/h1-11,17,21,25H,(H2,20,22)(H,23,24)
InChIKeyNHJPTCHQTIGGNQ-UHFFFAOYSA-N
XLogP3.17
TPSA107.94 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-naphthalen-2-ylacetic acid?
The IUPAC name of 2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-naphthalen-2-ylacetic acid (CID 87905146) is 2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-naphthalen-2-ylacetic acid.
What is the SMILES notation for 2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-naphthalen-2-ylacetic acid?
The canonical SMILES for 2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-naphthalen-2-ylacetic acid is N/C(=N\O)c1ccc(NC(C(=O)O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of 2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-naphthalen-2-ylacetic acid?
The InChIKey is NHJPTCHQTIGGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c20-18(22-25)13-7-9-16(10-8-13)21-17(19(23)24)15-6-5-12-3-1-2-4-14(12)11-15/h1-11,17,21,25H,(H2,20,22)(H,23,24).
What are the key properties of 2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-naphthalen-2-ylacetic acid?
2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-naphthalen-2-ylacetic acid has a molecular weight of 335.36 g/mol, XLogP of 3.17, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-naphthalen-2-ylacetic acid is sourced from PubChem (CID 87905146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).