2-[1-amino-1-methyl-6-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid

C26H31N3O3 — CID 70051908

IUPAC2-[1-amino-1-methyl-6-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid
SMILESCC1(N)c2ccc(C(=O)c3ccc(C=NN4CCCCC4)cc3)cc2CCC1CC(=O)O
InChIInChI=1S/C26H31N3O3/c1-26(27)22(16-24(30)31)11-9-20-15-21(10-12-23(20)26)25(32)19-7-5-18(6-8-19)17-28-29-13-3-2-4-14-29/h5-8,10,12,15,17,22H,2-4,9,11,13-14,16,27H2,1H3,(H,30,31)
InChIKeyUQCXPPOCLBPIJB-UHFFFAOYSA-N
MW433.55 g/mol
LogP3.95
Rot. Bonds6

About 2-[1-amino-1-methyl-6-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid

2-[1-amino-1-methyl-6-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid (PubChem CID 70051908) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 2-[1-amino-1-methyl-6-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-amino-1-methyl-6-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid
PubChem CID70051908
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name2-[1-amino-1-methyl-6-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid
SMILESCC1(N)c2ccc(C(=O)c3ccc(C=NN4CCCCC4)cc3)cc2CCC1CC(=O)O
InChIInChI=1S/C26H31N3O3/c1-26(27)22(16-24(30)31)11-9-20-15-21(10-12-23(20)26)25(32)19-7-5-18(6-8-19)17-28-29-13-3-2-4-14-29/h5-8,10,12,15,17,22H,2-4,9,11,13-14,16,27H2,1H3,(H,30,31)
InChIKeyUQCXPPOCLBPIJB-UHFFFAOYSA-N
XLogP3.95
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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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Related Compounds

2-hydroxyethyl 2-[1-amino-6-[4-(piperidin-1-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70051199
2-[2-amino-2-(2-hydroxyethyl)-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydrochromen-3-yl]acetic acid
CID 70054866
methyl 2-[1-amino-7-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
CID 70052652
2-methoxyethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70055205
methyl 2-[6-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70079029
butyl 2-[7-[[4-[(E)-piperidin-1-yliminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 19697966
2-hydroxyethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70055518
2-[6-[[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 70090907
methyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
CID 70055219
2-[1-(2-methoxyethyl)-6-[[4-(piperidin-1-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 70074368
ethyl 2-[7-[[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70091164
2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;hydrochloride
CID 70078405

Frequently Asked Questions

What is the IUPAC name of 2-[1-amino-1-methyl-6-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[1-amino-1-methyl-6-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid (CID 70051908) is 2-[1-amino-1-methyl-6-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[1-amino-1-methyl-6-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[1-amino-1-methyl-6-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid is CC1(N)c2ccc(C(=O)c3ccc(C=NN4CCCCC4)cc3)cc2CCC1CC(=O)O.
What is the InChIKey of 2-[1-amino-1-methyl-6-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid?
The InChIKey is UQCXPPOCLBPIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-26(27)22(16-24(30)31)11-9-20-15-21(10-12-23(20)26)25(32)19-7-5-18(6-8-19)17-28-29-13-3-2-4-14-29/h5-8,10,12,15,17,22H,2-4,9,11,13-14,16,27H2,1H3,(H,30,31).
What are the key properties of 2-[1-amino-1-methyl-6-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid?
2-[1-amino-1-methyl-6-[4-(piperidin-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, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-amino-1-methyl-6-[4-(piperidin-1-yliminomethyl)benzoyl]-3,4-dihydro-2H-naphthalen-2-yl]acetic acid is sourced from PubChem (CID 70051908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).