2-[7-[[4-(N'-prop-2-enylcarbamimidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid

C23H25N3O3 — CID 10620480

IUPAC2-[7-[[4-(N'-prop-2-enylcarbamimidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
SMILESC=CC/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CC(CC(=O)O)CC3)cc1
InChIInChI=1S/C23H25N3O3/c1-2-11-25-22(24)17-5-7-18(8-6-17)23(29)26-20-10-9-16-4-3-15(13-21(27)28)12-19(16)14-20/h2,5-10,14-15H,1,3-4,11-13H2,(H2,24,25)(H,26,29)(H,27,28)
InChIKeyARJWFIGFOOVYAR-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.41
Rot. Bonds7

About 2-[7-[[4-(N'-prop-2-enylcarbamimidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid

2-[7-[[4-(N'-prop-2-enylcarbamimidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid (PubChem CID 10620480) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-[7-[[4-(N'-prop-2-enylcarbamimidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[[4-(N'-prop-2-enylcarbamimidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
PubChem CID10620480
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name2-[7-[[4-(N'-prop-2-enylcarbamimidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
SMILESC=CC/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CC(CC(=O)O)CC3)cc1
InChIInChI=1S/C23H25N3O3/c1-2-11-25-22(24)17-5-7-18(8-6-17)23(29)26-20-10-9-16-4-3-15(13-21(27)28)12-19(16)14-20/h2,5-10,14-15H,1,3-4,11-13H2,(H2,24,25)(H,26,29)(H,27,28)
InChIKeyARJWFIGFOOVYAR-UHFFFAOYSA-N
XLogP3.41
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.41
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[[4-(N'-prop-2-enylcarbamimidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[7-[[4-(N'-prop-2-enylcarbamimidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid (CID 10620480) is 2-[7-[[4-(N'-prop-2-enylcarbamimidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[7-[[4-(N'-prop-2-enylcarbamimidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[7-[[4-(N'-prop-2-enylcarbamimidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid is C=CC/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CC(CC(=O)O)CC3)cc1.
What is the InChIKey of 2-[7-[[4-(N'-prop-2-enylcarbamimidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The InChIKey is ARJWFIGFOOVYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-2-11-25-22(24)17-5-7-18(8-6-17)23(29)26-20-10-9-16-4-3-15(13-21(27)28)12-19(16)14-20/h2,5-10,14-15H,1,3-4,11-13H2,(H2,24,25)(H,26,29)(H,27,28).
What are the key properties of 2-[7-[[4-(N'-prop-2-enylcarbamimidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
2-[7-[[4-(N'-prop-2-enylcarbamimidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid has a molecular weight of 391.47 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[4-(N'-prop-2-enylcarbamimidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid is sourced from PubChem (CID 10620480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).