2-[6-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-2H-chromen-3-yl]acetic acid

C23H25N3O5 — CID 70076947

IUPAC2-[6-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-2H-chromen-3-yl]acetic acid
SMILESO=C(O)CC1COc2ccc(C(=O)Nc3ccc(C=NN4CCOCC4)cc3)cc2C1
InChIInChI=1S/C23H25N3O5/c27-22(28)12-17-11-19-13-18(3-6-21(19)31-15-17)23(29)25-20-4-1-16(2-5-20)14-24-26-7-9-30-10-8-26/h1-6,13-14,17H,7-12,15H2,(H,25,29)(H,27,28)
InChIKeyRRIFVUWVZGVRKI-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.63
Rot. Bonds6

About 2-[6-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-2H-chromen-3-yl]acetic acid

2-[6-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-2H-chromen-3-yl]acetic acid (PubChem CID 70076947) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-[6-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-2H-chromen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-2H-chromen-3-yl]acetic acid
PubChem CID70076947
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name2-[6-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-2H-chromen-3-yl]acetic acid
SMILESO=C(O)CC1COc2ccc(C(=O)Nc3ccc(C=NN4CCOCC4)cc3)cc2C1
InChIInChI=1S/C23H25N3O5/c27-22(28)12-17-11-19-13-18(3-6-21(19)31-15-17)23(29)25-20-4-1-16(2-5-20)14-24-26-7-9-30-10-8-26/h1-6,13-14,17H,7-12,15H2,(H,25,29)(H,27,28)
InChIKeyRRIFVUWVZGVRKI-UHFFFAOYSA-N
XLogP2.63
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.63
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-[7-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 70076685
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
propyl 2-[6-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 70074754
heptyl 2-[6-[[4-[(E)-morpholin-4-yliminomethyl]benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 19697921
2-[2-methyl-7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid
CID 70075225
heptyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 70075192
butyl 2-[7-[[4-[(E)-morpholin-4-yliminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 19698198
butyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 70076983
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
ethyl 2-[7-[[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70091164
2-[6-[[4-(aminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid
CID 19048844

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-2H-chromen-3-yl]acetic acid?
The IUPAC name of 2-[6-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-2H-chromen-3-yl]acetic acid (CID 70076947) is 2-[6-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-2H-chromen-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-2H-chromen-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-2H-chromen-3-yl]acetic acid is O=C(O)CC1COc2ccc(C(=O)Nc3ccc(C=NN4CCOCC4)cc3)cc2C1.
What is the InChIKey of 2-[6-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-2H-chromen-3-yl]acetic acid?
The InChIKey is RRIFVUWVZGVRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c27-22(28)12-17-11-19-13-18(3-6-21(19)31-15-17)23(29)25-20-4-1-16(2-5-20)14-24-26-7-9-30-10-8-26/h1-6,13-14,17H,7-12,15H2,(H,25,29)(H,27,28).
What are the key properties of 2-[6-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-2H-chromen-3-yl]acetic acid?
2-[6-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-2H-chromen-3-yl]acetic acid has a molecular weight of 423.47 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-2H-chromen-3-yl]acetic acid is sourced from PubChem (CID 70076947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).