2-[2-methyl-7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid

C24H27N3O5 — CID 70075225

IUPAC2-[2-methyl-7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid
SMILESCC1Oc2cc(NC(=O)c3ccc(C=NN4CCOCC4)cc3)ccc2CC1CC(=O)O
InChIInChI=1S/C24H27N3O5/c1-16-20(13-23(28)29)12-19-6-7-21(14-22(19)32-16)26-24(30)18-4-2-17(3-5-18)15-25-27-8-10-31-11-9-27/h2-7,14-16,20H,8-13H2,1H3,(H,26,30)(H,28,29)
InChIKeyZETRYINDSYWCGE-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.02
Rot. Bonds6

About 2-[2-methyl-7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid

2-[2-methyl-7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid (PubChem CID 70075225) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-[2-methyl-7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid
PubChem CID70075225
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Name2-[2-methyl-7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid
SMILESCC1Oc2cc(NC(=O)c3ccc(C=NN4CCOCC4)cc3)ccc2CC1CC(=O)O
InChIInChI=1S/C24H27N3O5/c1-16-20(13-23(28)29)12-19-6-7-21(14-22(19)32-16)26-24(30)18-4-2-17(3-5-18)15-25-27-8-10-31-11-9-27/h2-7,14-16,20H,8-13H2,1H3,(H,26,30)(H,28,29)
InChIKeyZETRYINDSYWCGE-UHFFFAOYSA-N
XLogP3.02
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-hydroxyethyl)-7-[[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid
CID 70091056
2-[2-ethyl-7-[methyl-[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-2H-chromen-3-yl]acetic acid
CID 70075043
2-[7-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 70076685
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-[2-(2-hydroxyethyl)-6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid
CID 70078983
heptyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 70075192
4-(morpholin-4-yliminomethyl)-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
CID 160604648
2-[6-[[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 70090907
2-[1-ethyl-7-[[4-[(4-phenylpiperazin-1-yl)iminomethyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 70077513
propyl 2-[6-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 70074754
ethyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
CID 70076903

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid?
The IUPAC name of 2-[2-methyl-7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid (CID 70075225) is 2-[2-methyl-7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid is CC1Oc2cc(NC(=O)c3ccc(C=NN4CCOCC4)cc3)ccc2CC1CC(=O)O.
What is the InChIKey of 2-[2-methyl-7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid?
The InChIKey is ZETRYINDSYWCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-16-20(13-23(28)29)12-19-6-7-21(14-22(19)32-16)26-24(30)18-4-2-17(3-5-18)15-25-27-8-10-31-11-9-27/h2-7,14-16,20H,8-13H2,1H3,(H,26,30)(H,28,29).
What are the key properties of 2-[2-methyl-7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid?
2-[2-methyl-7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid has a molecular weight of 437.50 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid is sourced from PubChem (CID 70075225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).