2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid

C19H19N3O4 — CID 10570053

IUPAC2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)O)O3)cc1
InChIInChI=1S/C19H19N3O4/c20-18(21)11-1-3-12(4-2-11)19(25)22-14-6-8-16-13(9-14)5-7-15(26-16)10-17(23)24/h1-4,6,8-9,15H,5,7,10H2,(H3,20,21)(H,22,25)(H,23,24)
InChIKeySEQAMEBLAGCPKC-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.39
Rot. Bonds5

About 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid

2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid (PubChem CID 10570053) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid
PubChem CID10570053
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)O)O3)cc1
InChIInChI=1S/C19H19N3O4/c20-18(21)11-1-3-12(4-2-11)19(25)22-14-6-8-16-13(9-14)5-7-15(26-16)10-17(23)24/h1-4,6,8-9,15H,5,7,10H2,(H3,20,21)(H,22,25)(H,23,24)
InChIKeySEQAMEBLAGCPKC-UHFFFAOYSA-N
XLogP2.39
TPSA125.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.39
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid?
The IUPAC name of 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid (CID 10570053) is 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid?
The canonical SMILES for 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid is [H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)O)O3)cc1.
What is the InChIKey of 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid?
The InChIKey is SEQAMEBLAGCPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c20-18(21)11-1-3-12(4-2-11)19(25)22-14-6-8-16-13(9-14)5-7-15(26-16)10-17(23)24/h1-4,6,8-9,15H,5,7,10H2,(H3,20,21)(H,22,25)(H,23,24).
What are the key properties of 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid?
2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid has a molecular weight of 353.38 g/mol, XLogP of 2.39, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid is sourced from PubChem (CID 10570053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).