2-[1-amino-1-ethyl-7-[4-(pyrrolidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid

C26H31N3O3 — CID 70052219

IUPAC2-[1-amino-1-ethyl-7-[4-(pyrrolidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid
SMILESCCC1(N)c2cc(C(=O)c3ccc(C=NN4CCCC4)cc3)ccc2CCC1CC(=O)O
InChIInChI=1S/C26H31N3O3/c1-2-26(27)22(16-24(30)31)12-11-19-9-10-21(15-23(19)26)25(32)20-7-5-18(6-8-20)17-28-29-13-3-4-14-29/h5-10,15,17,22H,2-4,11-14,16,27H2,1H3,(H,30,31)
InChIKeyVXAGVYXPVCHUIY-UHFFFAOYSA-N
MW433.55 g/mol
LogP3.95
Rot. Bonds7

About 2-[1-amino-1-ethyl-7-[4-(pyrrolidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid

2-[1-amino-1-ethyl-7-[4-(pyrrolidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid (PubChem CID 70052219) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 2-[1-amino-1-ethyl-7-[4-(pyrrolidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-amino-1-ethyl-7-[4-(pyrrolidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid
PubChem CID70052219
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name2-[1-amino-1-ethyl-7-[4-(pyrrolidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid
SMILESCCC1(N)c2cc(C(=O)c3ccc(C=NN4CCCC4)cc3)ccc2CCC1CC(=O)O
InChIInChI=1S/C26H31N3O3/c1-2-26(27)22(16-24(30)31)12-11-19-9-10-21(15-23(19)26)25(32)20-7-5-18(6-8-20)17-28-29-13-3-4-14-29/h5-10,15,17,22H,2-4,11-14,16,27H2,1H3,(H,30,31)
InChIKeyVXAGVYXPVCHUIY-UHFFFAOYSA-N
XLogP3.95
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-amino-1-ethyl-7-[4-(pyrrolidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[1-amino-1-ethyl-7-[4-(pyrrolidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid (CID 70052219) is 2-[1-amino-1-ethyl-7-[4-(pyrrolidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[1-amino-1-ethyl-7-[4-(pyrrolidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[1-amino-1-ethyl-7-[4-(pyrrolidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid is CCC1(N)c2cc(C(=O)c3ccc(C=NN4CCCC4)cc3)ccc2CCC1CC(=O)O.
What is the InChIKey of 2-[1-amino-1-ethyl-7-[4-(pyrrolidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid?
The InChIKey is VXAGVYXPVCHUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-2-26(27)22(16-24(30)31)12-11-19-9-10-21(15-23(19)26)25(32)20-7-5-18(6-8-20)17-28-29-13-3-4-14-29/h5-10,15,17,22H,2-4,11-14,16,27H2,1H3,(H,30,31).
What are the key properties of 2-[1-amino-1-ethyl-7-[4-(pyrrolidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid?
2-[1-amino-1-ethyl-7-[4-(pyrrolidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid has a molecular weight of 433.55 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-amino-1-ethyl-7-[4-(pyrrolidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid is sourced from PubChem (CID 70052219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).