N-[7-[3-(cyclohexylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide

C31H38N2O5 — CID 71540405

IUPACN-[7-[3-(cyclohexylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
SMILESCC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCNC4CCCCC4)c(C)c3oc2=O)ccc1O
InChIInChI=1S/C31H38N2O5/c1-20(2)10-11-22-18-24(12-14-27(22)34)30(35)33-26-19-23-13-15-28(21(3)29(23)38-31(26)36)37-17-7-16-32-25-8-5-4-6-9-25/h10,12-15,18-19,25,32,34H,4-9,11,16-17H2,1-3H3,(H,33,35)
InChIKeyMZUZTVIYYMGLNB-UHFFFAOYSA-N
MW518.65 g/mol
LogP6.26
Rot. Bonds10

About N-[7-[3-(cyclohexylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide

N-[7-[3-(cyclohexylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide (PubChem CID 71540405) has the molecular formula C31H38N2O5 and a molecular weight of 518.65 g/mol. Its IUPAC name is N-[7-[3-(cyclohexylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide.

Molecular Properties

Compound NameN-[7-[3-(cyclohexylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
PubChem CID71540405
Molecular FormulaC31H38N2O5
Molecular Weight518.65 g/mol
Exact Mass518.28
IUPAC NameN-[7-[3-(cyclohexylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
SMILESCC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCNC4CCCCC4)c(C)c3oc2=O)ccc1O
InChIInChI=1S/C31H38N2O5/c1-20(2)10-11-22-18-24(12-14-27(22)34)30(35)33-26-19-23-13-15-28(21(3)29(23)38-31(26)36)37-17-7-16-32-25-8-5-4-6-9-25/h10,12-15,18-19,25,32,34H,4-9,11,16-17H2,1-3H3,(H,33,35)
InChIKeyMZUZTVIYYMGLNB-UHFFFAOYSA-N
XLogP6.26
TPSA100.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[7-[3-(cyclohexylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?
The IUPAC name of N-[7-[3-(cyclohexylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide (CID 71540405) is N-[7-[3-(cyclohexylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide.
What is the SMILES notation for N-[7-[3-(cyclohexylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?
The canonical SMILES for N-[7-[3-(cyclohexylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide is CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCNC4CCCCC4)c(C)c3oc2=O)ccc1O.
What is the InChIKey of N-[7-[3-(cyclohexylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?
The InChIKey is MZUZTVIYYMGLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O5/c1-20(2)10-11-22-18-24(12-14-27(22)34)30(35)33-26-19-23-13-15-28(21(3)29(23)38-31(26)36)37-17-7-16-32-25-8-5-4-6-9-25/h10,12-15,18-19,25,32,34H,4-9,11,16-17H2,1-3H3,(H,33,35).
What are the key properties of N-[7-[3-(cyclohexylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?
N-[7-[3-(cyclohexylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide has a molecular weight of 518.65 g/mol, XLogP of 6.26, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[3-(cyclohexylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide is sourced from PubChem (CID 71540405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).