propyl 2-[6-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate

C26H31N3O5 — CID 70074754

IUPACpropyl 2-[6-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
SMILESCCCOC(=O)CC1COc2ccc(NC(=O)c3ccc(C=NN4CCOCC4)cc3)cc2C1
InChIInChI=1S/C26H31N3O5/c1-2-11-33-25(30)15-20-14-22-16-23(7-8-24(22)34-18-20)28-26(31)21-5-3-19(4-6-21)17-27-29-9-12-32-13-10-29/h3-8,16-17,20H,2,9-15,18H2,1H3,(H,28,31)
InChIKeyPEKSQEZYJRGNSC-UHFFFAOYSA-N
MW465.55 g/mol
LogP3.50
Rot. Bonds8

About propyl 2-[6-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate

propyl 2-[6-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate (PubChem CID 70074754) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is propyl 2-[6-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate.

Molecular Properties

Compound Namepropyl 2-[6-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
PubChem CID70074754
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Namepropyl 2-[6-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
SMILESCCCOC(=O)CC1COc2ccc(NC(=O)c3ccc(C=NN4CCOCC4)cc3)cc2C1
InChIInChI=1S/C26H31N3O5/c1-2-11-33-25(30)15-20-14-22-16-23(7-8-24(22)34-18-20)28-26(31)21-5-3-19(4-6-21)17-27-29-9-12-32-13-10-29/h3-8,16-17,20H,2,9-15,18H2,1H3,(H,28,31)
InChIKeyPEKSQEZYJRGNSC-UHFFFAOYSA-N
XLogP3.50
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze propyl 2-[6-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate with MolForge

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Related Compounds

heptyl 2-[6-[[4-[(E)-morpholin-4-yliminomethyl]benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 19697921
heptyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 70075192
butyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 70076983
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-methoxyethyl 2-[7-[[4-(piperidin-1-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 70075938
butyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 70078256
butyl 2-[7-[[4-[(E)-morpholin-4-yliminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 19698198
2-[6-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)iminomethyl]benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid
CID 151267832
butyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
CID 70078188
ethyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
CID 70076903
octyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70078464

Frequently Asked Questions

What is the IUPAC name of propyl 2-[6-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate?
The IUPAC name of propyl 2-[6-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate (CID 70074754) is propyl 2-[6-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate.
What is the SMILES notation for propyl 2-[6-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate?
The canonical SMILES for propyl 2-[6-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate is CCCOC(=O)CC1COc2ccc(NC(=O)c3ccc(C=NN4CCOCC4)cc3)cc2C1.
What is the InChIKey of propyl 2-[6-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate?
The InChIKey is PEKSQEZYJRGNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-2-11-33-25(30)15-20-14-22-16-23(7-8-24(22)34-18-20)28-26(31)21-5-3-19(4-6-21)17-27-29-9-12-32-13-10-29/h3-8,16-17,20H,2,9-15,18H2,1H3,(H,28,31).
What are the key properties of propyl 2-[6-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate?
propyl 2-[6-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate has a molecular weight of 465.55 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[6-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate is sourced from PubChem (CID 70074754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).