2-[7-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid

C24H27N3O4 — CID 70076685

IUPAC2-[7-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
SMILESO=C(O)CC1CCc2ccc(C(=O)Nc3ccc(C=NN4CCOCC4)cc3)cc2C1
InChIInChI=1S/C24H27N3O4/c28-23(29)14-18-1-4-19-5-6-20(15-21(19)13-18)24(30)26-22-7-2-17(3-8-22)16-25-27-9-11-31-12-10-27/h2-3,5-8,15-16,18H,1,4,9-14H2,(H,26,30)(H,28,29)
InChIKeyAFJYVFWXKLBSBU-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.18
Rot. Bonds6

About 2-[7-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid

2-[7-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid (PubChem CID 70076685) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[7-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
PubChem CID70076685
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name2-[7-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
SMILESO=C(O)CC1CCc2ccc(C(=O)Nc3ccc(C=NN4CCOCC4)cc3)cc2C1
InChIInChI=1S/C24H27N3O4/c28-23(29)14-18-1-4-19-5-6-20(15-21(19)13-18)24(30)26-22-7-2-17(3-8-22)16-25-27-9-11-31-12-10-27/h2-3,5-8,15-16,18H,1,4,9-14H2,(H,26,30)(H,28,29)
InChIKeyAFJYVFWXKLBSBU-UHFFFAOYSA-N
XLogP3.18
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.18
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

butyl 2-[7-[[4-[(E)-morpholin-4-yliminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 19698198
2-[6-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-2H-chromen-3-yl]acetic acid
CID 70076947
ethyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70075149
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
2-[6-[[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 70090907
2-[2-methyl-7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid
CID 70075225
butyl 2-[7-[[4-[(E)-piperidin-1-yliminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 19697966
4-(morpholin-4-yliminomethyl)-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
CID 160604648
methyl 2-[6-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70079029
2-hydroxyethyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70076378
octyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70077922

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[7-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid (CID 70076685) is 2-[7-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[7-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[7-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid is O=C(O)CC1CCc2ccc(C(=O)Nc3ccc(C=NN4CCOCC4)cc3)cc2C1.
What is the InChIKey of 2-[7-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The InChIKey is AFJYVFWXKLBSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c28-23(29)14-18-1-4-19-5-6-20(15-21(19)13-18)24(30)26-22-7-2-17(3-8-22)16-25-27-9-11-31-12-10-27/h2-3,5-8,15-16,18H,1,4,9-14H2,(H,26,30)(H,28,29).
What are the key properties of 2-[7-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
2-[7-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid has a molecular weight of 421.50 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid is sourced from PubChem (CID 70076685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).