2-[2-[C-(cyclopropylmethoxy)-N-(1-pyridin-2-ylpropoxy)carbonimidoyl]phenyl]-3-methoxyprop-2-enoic acid

C23H26N2O5 — CID 57300838

IUPAC2-[2-[C-(cyclopropylmethoxy)-N-(1-pyridin-2-ylpropoxy)carbonimidoyl]phenyl]-3-methoxyprop-2-enoic acid
SMILESCCC(ON=C(OCC1CC1)c1ccccc1C(=COC)C(=O)O)c1ccccn1
InChIInChI=1S/C23H26N2O5/c1-3-21(20-10-6-7-13-24-20)30-25-22(29-14-16-11-12-16)18-9-5-4-8-17(18)19(15-28-2)23(26)27/h4-10,13,15-16,21H,3,11-12,14H2,1-2H3,(H,26,27)
InChIKeyXSTPKJYGORLGBS-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.41
Rot. Bonds10

About 2-[2-[C-(cyclopropylmethoxy)-N-(1-pyridin-2-ylpropoxy)carbonimidoyl]phenyl]-3-methoxyprop-2-enoic acid

2-[2-[C-(cyclopropylmethoxy)-N-(1-pyridin-2-ylpropoxy)carbonimidoyl]phenyl]-3-methoxyprop-2-enoic acid (PubChem CID 57300838) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-[2-[C-(cyclopropylmethoxy)-N-(1-pyridin-2-ylpropoxy)carbonimidoyl]phenyl]-3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name2-[2-[C-(cyclopropylmethoxy)-N-(1-pyridin-2-ylpropoxy)carbonimidoyl]phenyl]-3-methoxyprop-2-enoic acid
PubChem CID57300838
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name2-[2-[C-(cyclopropylmethoxy)-N-(1-pyridin-2-ylpropoxy)carbonimidoyl]phenyl]-3-methoxyprop-2-enoic acid
SMILESCCC(ON=C(OCC1CC1)c1ccccc1C(=COC)C(=O)O)c1ccccn1
InChIInChI=1S/C23H26N2O5/c1-3-21(20-10-6-7-13-24-20)30-25-22(29-14-16-11-12-16)18-9-5-4-8-17(18)19(15-28-2)23(26)27/h4-10,13,15-16,21H,3,11-12,14H2,1-2H3,(H,26,27)
InChIKeyXSTPKJYGORLGBS-UHFFFAOYSA-N
XLogP4.41
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[C-(cyclopropylmethoxy)-N-(3-pyridin-2-ylpropoxy)carbonimidoyl]phenyl]-3-methoxyprop-2-enoic acid
CID 173285524
methyl (E)-2-[2-[[(E)-C-ethyl-N-(1-pyridin-2-ylpropoxy)carbonimidoyl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 139911240
2-[1-(cyclopropylmethoxy)ethyl]pyridine
CID 21278985
3-methoxy-2-[2-[1-(2-pentan-2-yl-1,3-thiazol-4-yl)ethenyl]phenyl]prop-2-enoic acid
CID 67860679
(E)-3-methoxy-2-[2-[C-methyl-N-(6-phenylpyrimidin-4-yl)oxycarbonimidoyl]phenyl]prop-2-enoic acid
CID 151117860
2-[2-(acetylsulfanylmethyl)phenyl]-3-methoxyprop-2-enoic acid
CID 173376695
(4-pentylcyclohexyl)methyl 3-(methylamino)-2-pyridin-2-yl-3-sulfanylidenepropanoate;hydrochloride
CID 14580305
N-(cyclopropylmethyl)-1-pyridin-2-ylethanamine
CID 21278980
methyl 2-[dimethylamino(pyridin-2-yl)methyl]butanoate
CID 116913613
methyl 2-(cyclopropylamino)-2-pyridin-2-ylacetate
CID 66593106
2-(2-pyridin-2-ylbutyl)cyclopropane-1-carboxylic acid
CID 83930047
cyclohexylmethyl N-phenyl-N-pyridin-2-ylcarbamate;2-methoxyacetic acid
CID 143865612

Frequently Asked Questions

What is the IUPAC name of 2-[2-[C-(cyclopropylmethoxy)-N-(1-pyridin-2-ylpropoxy)carbonimidoyl]phenyl]-3-methoxyprop-2-enoic acid?
The IUPAC name of 2-[2-[C-(cyclopropylmethoxy)-N-(1-pyridin-2-ylpropoxy)carbonimidoyl]phenyl]-3-methoxyprop-2-enoic acid (CID 57300838) is 2-[2-[C-(cyclopropylmethoxy)-N-(1-pyridin-2-ylpropoxy)carbonimidoyl]phenyl]-3-methoxyprop-2-enoic acid.
What is the SMILES notation for 2-[2-[C-(cyclopropylmethoxy)-N-(1-pyridin-2-ylpropoxy)carbonimidoyl]phenyl]-3-methoxyprop-2-enoic acid?
The canonical SMILES for 2-[2-[C-(cyclopropylmethoxy)-N-(1-pyridin-2-ylpropoxy)carbonimidoyl]phenyl]-3-methoxyprop-2-enoic acid is CCC(ON=C(OCC1CC1)c1ccccc1C(=COC)C(=O)O)c1ccccn1.
What is the InChIKey of 2-[2-[C-(cyclopropylmethoxy)-N-(1-pyridin-2-ylpropoxy)carbonimidoyl]phenyl]-3-methoxyprop-2-enoic acid?
The InChIKey is XSTPKJYGORLGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-3-21(20-10-6-7-13-24-20)30-25-22(29-14-16-11-12-16)18-9-5-4-8-17(18)19(15-28-2)23(26)27/h4-10,13,15-16,21H,3,11-12,14H2,1-2H3,(H,26,27).
What are the key properties of 2-[2-[C-(cyclopropylmethoxy)-N-(1-pyridin-2-ylpropoxy)carbonimidoyl]phenyl]-3-methoxyprop-2-enoic acid?
2-[2-[C-(cyclopropylmethoxy)-N-(1-pyridin-2-ylpropoxy)carbonimidoyl]phenyl]-3-methoxyprop-2-enoic acid has a molecular weight of 410.47 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[C-(cyclopropylmethoxy)-N-(1-pyridin-2-ylpropoxy)carbonimidoyl]phenyl]-3-methoxyprop-2-enoic acid is sourced from PubChem (CID 57300838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).