2-[2-ethyl-7-[methyl-[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-2H-chromen-3-yl]acetic acid

C26H31N3O5 — CID 70075043

IUPAC2-[2-ethyl-7-[methyl-[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-2H-chromen-3-yl]acetic acid
SMILESCCC1Oc2cc(C(=O)N(C)c3ccc(C=NN4CCOCC4)cc3)ccc2CC1CC(=O)O
InChIInChI=1S/C26H31N3O5/c1-3-23-21(16-25(30)31)14-19-6-7-20(15-24(19)34-23)26(32)28(2)22-8-4-18(5-9-22)17-27-29-10-12-33-13-11-29/h4-9,15,17,21,23H,3,10-14,16H2,1-2H3,(H,30,31)
InChIKeyACLPVBKTOUKWRC-UHFFFAOYSA-N
MW465.55 g/mol
LogP3.43
Rot. Bonds7

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

2-[2-ethyl-7-[methyl-[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-2H-chromen-3-yl]acetic acid (PubChem CID 70075043) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-[2-ethyl-7-[methyl-[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-2H-chromen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-ethyl-7-[methyl-[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-2H-chromen-3-yl]acetic acid
PubChem CID70075043
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name2-[2-ethyl-7-[methyl-[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-2H-chromen-3-yl]acetic acid
SMILESCCC1Oc2cc(C(=O)N(C)c3ccc(C=NN4CCOCC4)cc3)ccc2CC1CC(=O)O
InChIInChI=1S/C26H31N3O5/c1-3-23-21(16-25(30)31)14-19-6-7-20(15-24(19)34-23)26(32)28(2)22-8-4-18(5-9-22)17-27-29-10-12-33-13-11-29/h4-9,15,17,21,23H,3,10-14,16H2,1-2H3,(H,30,31)
InChIKeyACLPVBKTOUKWRC-UHFFFAOYSA-N
XLogP3.43
TPSA91.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-methyl-7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid
CID 70075225
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-[1-ethyl-6-[methyl-[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 70077997
2-[7-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 70076685
2-[2-(2-hydroxyethyl)-6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetic acid
CID 70078983
2-[6-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-2H-chromen-3-yl]acetic acid
CID 70076947
ethyl acetate;N-methyl-N-[4-(morpholin-4-yliminomethyl)phenyl]tetrazine-5-carboxamide
CID 174298068
ethyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70075149
heptyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 70075192
2-[1-ethyl-7-[[4-[(4-phenylpiperazin-1-yl)iminomethyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 70077513
butyl 2-[7-[[4-[(E)-morpholin-4-yliminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 19698198
2-[2-amino-2-(2-hydroxyethyl)-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-3,4-dihydrochromen-3-yl]acetic acid
CID 70054866

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-7-[methyl-[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-2H-chromen-3-yl]acetic acid?
The IUPAC name of 2-[2-ethyl-7-[methyl-[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-2H-chromen-3-yl]acetic acid (CID 70075043) is 2-[2-ethyl-7-[methyl-[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-2H-chromen-3-yl]acetic acid.
What is the SMILES notation for 2-[2-ethyl-7-[methyl-[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-2H-chromen-3-yl]acetic acid?
The canonical SMILES for 2-[2-ethyl-7-[methyl-[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-2H-chromen-3-yl]acetic acid is CCC1Oc2cc(C(=O)N(C)c3ccc(C=NN4CCOCC4)cc3)ccc2CC1CC(=O)O.
What is the InChIKey of 2-[2-ethyl-7-[methyl-[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-2H-chromen-3-yl]acetic acid?
The InChIKey is ACLPVBKTOUKWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-3-23-21(16-25(30)31)14-19-6-7-20(15-24(19)34-23)26(32)28(2)22-8-4-18(5-9-22)17-27-29-10-12-33-13-11-29/h4-9,15,17,21,23H,3,10-14,16H2,1-2H3,(H,30,31).
What are the key properties of 2-[2-ethyl-7-[methyl-[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-2H-chromen-3-yl]acetic acid?
2-[2-ethyl-7-[methyl-[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-2H-chromen-3-yl]acetic acid has a molecular weight of 465.55 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-7-[methyl-[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-3,4-dihydro-2H-chromen-3-yl]acetic acid is sourced from PubChem (CID 70075043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).