N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide

C22H22N2O5 — CID 173114860

IUPACN-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide
SMILESCCCc1c(OC)ccc2cc(C(=O)Nc3ccc(C(C)=NO)cc3)c(=O)oc12
InChIInChI=1S/C22H22N2O5/c1-4-5-17-19(28-3)11-8-15-12-18(22(26)29-20(15)17)21(25)23-16-9-6-14(7-10-16)13(2)24-27/h6-12,27H,4-5H2,1-3H3,(H,23,25)
InChIKeyIQNQXSBPHHDTJL-UHFFFAOYSA-N
MW394.43 g/mol
LogP4.20
Rot. Bonds6

About N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide

N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide (PubChem CID 173114860) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide.

Molecular Properties

Compound NameN-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide
PubChem CID173114860
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC NameN-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide
SMILESCCCc1c(OC)ccc2cc(C(=O)Nc3ccc(C(C)=NO)cc3)c(=O)oc12
InChIInChI=1S/C22H22N2O5/c1-4-5-17-19(28-3)11-8-15-12-18(22(26)29-20(15)17)21(25)23-16-9-6-14(7-10-16)13(2)24-27/h6-12,27H,4-5H2,1-3H3,(H,23,25)
InChIKeyIQNQXSBPHHDTJL-UHFFFAOYSA-N
XLogP4.20
TPSA101.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(hydroxymethyl)phenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide
CID 52932181
7-methoxy-N-[4-(1-nitrosoethyl)phenyl]-2-oxo-8-propylchromene-3-carboxamide
CID 90787276
N-[4-(2-amino-1-hydroxyethyl)phenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide
CID 87590541
N-[4-[1-(aminomethyl)cyclopropyl]phenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide
CID 87589261
N-[4-(aminomethyl)-3-methylphenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide
CID 24763189
N-(4-hydroxy-2-methylphenyl)-7-methoxy-2-oxo-8-propylchromene-3-carboxamide
CID 52932448
N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide
CID 87684672
N-[4-(methanesulfonamido)-2-methylphenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide
CID 52932243
N-[4-(1-acetamidocyclopropyl)phenyl]-8-ethyl-7-methoxy-2-oxochromene-3-carboxamide
CID 87589718
N-(2-chloro-5-fluoro-3-pyridinyl)-7-methoxy-2-oxo-8-propylchromene-3-carboxamide
CID 52931728
N-[4-(2-aminopropan-2-yl)phenyl]-7-methoxy-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 87690725
N-[4-[(1S,2S)-2-amino-3-hydroxy-1-methoxypropyl]phenyl]-8-ethyl-7-methoxy-2-oxochromene-3-carboxamide
CID 87589202

Frequently Asked Questions

What is the IUPAC name of N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide?
The IUPAC name of N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide (CID 173114860) is N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide.
What is the SMILES notation for N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide?
The canonical SMILES for N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide is CCCc1c(OC)ccc2cc(C(=O)Nc3ccc(C(C)=NO)cc3)c(=O)oc12.
What is the InChIKey of N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide?
The InChIKey is IQNQXSBPHHDTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-4-5-17-19(28-3)11-8-15-12-18(22(26)29-20(15)17)21(25)23-16-9-6-14(7-10-16)13(2)24-27/h6-12,27H,4-5H2,1-3H3,(H,23,25).
What are the key properties of N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide?
N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide is sourced from PubChem (CID 173114860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).