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

C32H34N2O5 — CID 71540512

IUPACN-[7-[3-(benzylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
SMILESCC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCNCc4ccccc4)c(C)c3oc2=O)ccc1O
InChIInChI=1S/C32H34N2O5/c1-21(2)10-11-24-18-26(12-14-28(24)35)31(36)34-27-19-25-13-15-29(22(3)30(25)39-32(27)37)38-17-7-16-33-20-23-8-5-4-6-9-23/h4-6,8-10,12-15,18-19,33,35H,7,11,16-17,20H2,1-3H3,(H,34,36)
InChIKeyXJKNQOMSWPOTHV-UHFFFAOYSA-N
MW526.63 g/mol
LogP6.13
Rot. Bonds11

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

N-[7-[3-(benzylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide (PubChem CID 71540512) has the molecular formula C32H34N2O5 and a molecular weight of 526.63 g/mol. Its IUPAC name is N-[7-[3-(benzylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide.

Molecular Properties

Compound NameN-[7-[3-(benzylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
PubChem CID71540512
Molecular FormulaC32H34N2O5
Molecular Weight526.63 g/mol
Exact Mass526.25
IUPAC NameN-[7-[3-(benzylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
SMILESCC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCNCc4ccccc4)c(C)c3oc2=O)ccc1O
InChIInChI=1S/C32H34N2O5/c1-21(2)10-11-24-18-26(12-14-28(24)35)31(36)34-27-19-25-13-15-29(22(3)30(25)39-32(27)37)38-17-7-16-33-20-23-8-5-4-6-9-23/h4-6,8-10,12-15,18-19,33,35H,7,11,16-17,20H2,1-3H3,(H,34,36)
InChIKeyXJKNQOMSWPOTHV-UHFFFAOYSA-N
XLogP6.13
TPSA100.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.63
LogP ≤ 56.13
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-(benzylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?
The IUPAC name of N-[7-[3-(benzylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide (CID 71540512) is N-[7-[3-(benzylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide.
What is the SMILES notation for N-[7-[3-(benzylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?
The canonical SMILES for N-[7-[3-(benzylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide is CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCNCc4ccccc4)c(C)c3oc2=O)ccc1O.
What is the InChIKey of N-[7-[3-(benzylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?
The InChIKey is XJKNQOMSWPOTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O5/c1-21(2)10-11-24-18-26(12-14-28(24)35)31(36)34-27-19-25-13-15-29(22(3)30(25)39-32(27)37)38-17-7-16-33-20-23-8-5-4-6-9-23/h4-6,8-10,12-15,18-19,33,35H,7,11,16-17,20H2,1-3H3,(H,34,36).
What are the key properties of N-[7-[3-(benzylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?
N-[7-[3-(benzylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide has a molecular weight of 526.63 g/mol, XLogP of 6.13, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[3-(benzylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide is sourced from PubChem (CID 71540512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).