methyl 2-[6-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate

C26H31N3O3 — CID 70079029

IUPACmethyl 2-[6-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
SMILESCOC(=O)CC1CCc2cc(NC(=O)c3ccc(C=NN4CCCCC4)cc3)ccc2C1
InChIInChI=1S/C26H31N3O3/c1-32-25(30)16-20-7-10-23-17-24(12-11-22(23)15-20)28-26(31)21-8-5-19(6-9-21)18-27-29-13-3-2-4-14-29/h5-6,8-9,11-12,17-18,20H,2-4,7,10,13-16H2,1H3,(H,28,31)
InChIKeyMAMAMWYHEPSVOD-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.43
Rot. Bonds6

About methyl 2-[6-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate

methyl 2-[6-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate (PubChem CID 70079029) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is methyl 2-[6-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
PubChem CID70079029
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Namemethyl 2-[6-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
SMILESCOC(=O)CC1CCc2cc(NC(=O)c3ccc(C=NN4CCCCC4)cc3)ccc2C1
InChIInChI=1S/C26H31N3O3/c1-32-25(30)16-20-7-10-23-17-24(12-11-22(23)15-20)28-26(31)21-8-5-19(6-9-21)18-27-29-13-3-2-4-14-29/h5-6,8-9,11-12,17-18,20H,2-4,7,10,13-16H2,1H3,(H,28,31)
InChIKeyMAMAMWYHEPSVOD-UHFFFAOYSA-N
XLogP4.43
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 70090907
ethyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70075149
butyl 2-[7-[[4-[(E)-piperidin-1-yliminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 19697966
2-hydroxyethyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70076378
2-methoxyethyl 2-[7-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 70075938
2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;hydrochloride
CID 70078405
ethyl 2-[7-[[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70091164
octyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70078464
octyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70077922
butyl 2-[7-[[4-[(E)-morpholin-4-yliminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 19698198
2-[7-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 70076685
2-[1-ethyl-6-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 70077173

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The IUPAC name of methyl 2-[6-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate (CID 70079029) is methyl 2-[6-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate.
What is the SMILES notation for methyl 2-[6-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The canonical SMILES for methyl 2-[6-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate is COC(=O)CC1CCc2cc(NC(=O)c3ccc(C=NN4CCCCC4)cc3)ccc2C1.
What is the InChIKey of methyl 2-[6-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The InChIKey is MAMAMWYHEPSVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-32-25(30)16-20-7-10-23-17-24(12-11-22(23)15-20)28-26(31)21-8-5-19(6-9-21)18-27-29-13-3-2-4-14-29/h5-6,8-9,11-12,17-18,20H,2-4,7,10,13-16H2,1H3,(H,28,31).
What are the key properties of methyl 2-[6-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
methyl 2-[6-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate has a molecular weight of 433.55 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate is sourced from PubChem (CID 70079029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).