7-methyl-4-[5-[methyl-[(2-methylphenyl)methyl]amino]pentyl]-2-oxochromene-3-carbaldehyde

C25H29NO3 — CID 122552219

IUPAC7-methyl-4-[5-[methyl-[(2-methylphenyl)methyl]amino]pentyl]-2-oxochromene-3-carbaldehyde
SMILESCc1ccc2c(CCCCCN(C)Cc3ccccc3C)c(C=O)c(=O)oc2c1
InChIInChI=1S/C25H29NO3/c1-18-12-13-22-21(23(17-27)25(28)29-24(22)15-18)11-5-4-8-14-26(3)16-20-10-7-6-9-19(20)2/h6-7,9-10,12-13,15,17H,4-5,8,11,14,16H2,1-3H3
InChIKeyZLDBANYMTQLMRK-UHFFFAOYSA-N
MW391.51 g/mol
LogP5.07
Rot. Bonds9

About 7-methyl-4-[5-[methyl-[(2-methylphenyl)methyl]amino]pentyl]-2-oxochromene-3-carbaldehyde

7-methyl-4-[5-[methyl-[(2-methylphenyl)methyl]amino]pentyl]-2-oxochromene-3-carbaldehyde (PubChem CID 122552219) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is 7-methyl-4-[5-[methyl-[(2-methylphenyl)methyl]amino]pentyl]-2-oxochromene-3-carbaldehyde.

Molecular Properties

Compound Name7-methyl-4-[5-[methyl-[(2-methylphenyl)methyl]amino]pentyl]-2-oxochromene-3-carbaldehyde
PubChem CID122552219
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Name7-methyl-4-[5-[methyl-[(2-methylphenyl)methyl]amino]pentyl]-2-oxochromene-3-carbaldehyde
SMILESCc1ccc2c(CCCCCN(C)Cc3ccccc3C)c(C=O)c(=O)oc2c1
InChIInChI=1S/C25H29NO3/c1-18-12-13-22-21(23(17-27)25(28)29-24(22)15-18)11-5-4-8-14-26(3)16-20-10-7-6-9-19(20)2/h6-7,9-10,12-13,15,17H,4-5,8,11,14,16H2,1-3H3
InChIKeyZLDBANYMTQLMRK-UHFFFAOYSA-N
XLogP5.07
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-7-methyl-2-oxochromene-3-carbaldehyde
CID 15372644
5-[(2,5-dimethylphenyl)methyl-methylamino]pentan-1-ol
CID 106547731
N'-[(2,5-dimethylphenyl)methyl]-N,N'-dimethylbutane-1,4-diamine
CID 115202005
N-ethyl-N'-methyl-N'-[(2-methylphenyl)methyl]propane-1,3-diamine
CID 61411427
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide
CID 24550294
7-methyl-2-(2-methylphenyl)chromen-4-one
CID 4038144
N'-methyl-N'-[(2-methylphenyl)methyl]-N-(2-methylpropyl)butane-1,4-diamine
CID 62461881
1-methyl-2-[18-(2-methylphenyl)octadecyl]benzene
CID 22919877
N,N-dimethyl-12-(2-methylphenyl)dodecan-1-amine;hydrate
CID 173447859
4-[[2-hydroxypropyl(methyl)amino]methyl]-7-methylchromen-2-one
CID 55061028
7-methyl-4-[[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]methyl]chromen-2-one
CID 25482662
N-methyl-N-[2-(2-methylphenyl)ethyl]-2-oxoacetamide
CID 115166755

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[5-[methyl-[(2-methylphenyl)methyl]amino]pentyl]-2-oxochromene-3-carbaldehyde?
The IUPAC name of 7-methyl-4-[5-[methyl-[(2-methylphenyl)methyl]amino]pentyl]-2-oxochromene-3-carbaldehyde (CID 122552219) is 7-methyl-4-[5-[methyl-[(2-methylphenyl)methyl]amino]pentyl]-2-oxochromene-3-carbaldehyde.
What is the SMILES notation for 7-methyl-4-[5-[methyl-[(2-methylphenyl)methyl]amino]pentyl]-2-oxochromene-3-carbaldehyde?
The canonical SMILES for 7-methyl-4-[5-[methyl-[(2-methylphenyl)methyl]amino]pentyl]-2-oxochromene-3-carbaldehyde is Cc1ccc2c(CCCCCN(C)Cc3ccccc3C)c(C=O)c(=O)oc2c1.
What is the InChIKey of 7-methyl-4-[5-[methyl-[(2-methylphenyl)methyl]amino]pentyl]-2-oxochromene-3-carbaldehyde?
The InChIKey is ZLDBANYMTQLMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3/c1-18-12-13-22-21(23(17-27)25(28)29-24(22)15-18)11-5-4-8-14-26(3)16-20-10-7-6-9-19(20)2/h6-7,9-10,12-13,15,17H,4-5,8,11,14,16H2,1-3H3.
What are the key properties of 7-methyl-4-[5-[methyl-[(2-methylphenyl)methyl]amino]pentyl]-2-oxochromene-3-carbaldehyde?
7-methyl-4-[5-[methyl-[(2-methylphenyl)methyl]amino]pentyl]-2-oxochromene-3-carbaldehyde has a molecular weight of 391.51 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[5-[methyl-[(2-methylphenyl)methyl]amino]pentyl]-2-oxochromene-3-carbaldehyde is sourced from PubChem (CID 122552219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).