2-[7-[(4-carbamimidoylbenzoyl)-methylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid

C21H23N3O3 — CID 10618836

IUPAC2-[7-[(4-carbamimidoylbenzoyl)-methylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)N(C)c2ccc3c(c2)CC(CC(=O)O)CC3)cc1
InChIInChI=1S/C21H23N3O3/c1-24(21(27)16-6-4-15(5-7-16)20(22)23)18-9-8-14-3-2-13(11-19(25)26)10-17(14)12-18/h4-9,12-13H,2-3,10-11H2,1H3,(H3,22,23)(H,25,26)
InChIKeyQBRGCZVCDZXRMW-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.83
Rot. Bonds5

About 2-[7-[(4-carbamimidoylbenzoyl)-methylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid

2-[7-[(4-carbamimidoylbenzoyl)-methylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid (PubChem CID 10618836) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[7-[(4-carbamimidoylbenzoyl)-methylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[(4-carbamimidoylbenzoyl)-methylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
PubChem CID10618836
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name2-[7-[(4-carbamimidoylbenzoyl)-methylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)N(C)c2ccc3c(c2)CC(CC(=O)O)CC3)cc1
InChIInChI=1S/C21H23N3O3/c1-24(21(27)16-6-4-15(5-7-16)20(22)23)18-9-8-14-3-2-13(11-19(25)26)10-17(14)12-18/h4-9,12-13H,2-3,10-11H2,1H3,(H3,22,23)(H,25,26)
InChIKeyQBRGCZVCDZXRMW-UHFFFAOYSA-N
XLogP2.83
TPSA107.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[7-[(4-carbamimidoylbenzoyl)-methylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[7-[(4-carbamimidoylbenzoyl)-methylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid (CID 10618836) is 2-[7-[(4-carbamimidoylbenzoyl)-methylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[7-[(4-carbamimidoylbenzoyl)-methylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[7-[(4-carbamimidoylbenzoyl)-methylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid is [H]/N=C(\N)c1ccc(C(=O)N(C)c2ccc3c(c2)CC(CC(=O)O)CC3)cc1.
What is the InChIKey of 2-[7-[(4-carbamimidoylbenzoyl)-methylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The InChIKey is QBRGCZVCDZXRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-24(21(27)16-6-4-15(5-7-16)20(22)23)18-9-8-14-3-2-13(11-19(25)26)10-17(14)12-18/h4-9,12-13H,2-3,10-11H2,1H3,(H3,22,23)(H,25,26).
What are the key properties of 2-[7-[(4-carbamimidoylbenzoyl)-methylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
2-[7-[(4-carbamimidoylbenzoyl)-methylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid has a molecular weight of 365.43 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(4-carbamimidoylbenzoyl)-methylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid is sourced from PubChem (CID 10618836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).