N-[4-[7-(5-aminopentyl)-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]acetamide;ethenol

C31H38N2O3 — CID 170611088

IUPACN-[4-[7-(5-aminopentyl)-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]acetamide;ethenol
SMILESC=CO.CC(=O)Nc1ccc(C2c3ccc(CCCCCN)cc3OCC2c2cccc(C)c2)cc1
InChIInChI=1S/C29H34N2O2.C2H4O/c1-20-7-6-9-24(17-20)27-19-33-28-18-22(8-4-3-5-16-30)10-15-26(28)29(27)23-11-13-25(14-12-23)31-21(2)32;1-2-3/h6-7,9-15,17-18,27,29H,3-5,8,16,19,30H2,1-2H3,(H,31,32);2-3H,1H2
InChIKeyRMJIAYYBAMMDEY-UHFFFAOYSA-N
MW486.66 g/mol
LogP6.62
Rot. Bonds8

About N-[4-[7-(5-aminopentyl)-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]acetamide;ethenol

N-[4-[7-(5-aminopentyl)-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]acetamide;ethenol (PubChem CID 170611088) has the molecular formula C31H38N2O3 and a molecular weight of 486.66 g/mol. Its IUPAC name is N-[4-[7-(5-aminopentyl)-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]acetamide;ethenol.

Molecular Properties

Compound NameN-[4-[7-(5-aminopentyl)-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]acetamide;ethenol
PubChem CID170611088
Molecular FormulaC31H38N2O3
Molecular Weight486.66 g/mol
Exact Mass486.29
IUPAC NameN-[4-[7-(5-aminopentyl)-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]acetamide;ethenol
SMILESC=CO.CC(=O)Nc1ccc(C2c3ccc(CCCCCN)cc3OCC2c2cccc(C)c2)cc1
InChIInChI=1S/C29H34N2O2.C2H4O/c1-20-7-6-9-24(17-20)27-19-33-28-18-22(8-4-3-5-16-30)10-15-26(28)29(27)23-11-13-25(14-12-23)31-21(2)32;1-2-3/h6-7,9-15,17-18,27,29H,3-5,8,16,19,30H2,1-2H3,(H,31,32);2-3H,1H2
InChIKeyRMJIAYYBAMMDEY-UHFFFAOYSA-N
XLogP6.62
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-[7-(5-aminopentyl)-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]acetamide;ethenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-(5-aminopentyl)-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]acetamide;ethenol?
The IUPAC name of N-[4-[7-(5-aminopentyl)-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]acetamide;ethenol (CID 170611088) is N-[4-[7-(5-aminopentyl)-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]acetamide;ethenol.
What is the SMILES notation for N-[4-[7-(5-aminopentyl)-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]acetamide;ethenol?
The canonical SMILES for N-[4-[7-(5-aminopentyl)-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]acetamide;ethenol is C=CO.CC(=O)Nc1ccc(C2c3ccc(CCCCCN)cc3OCC2c2cccc(C)c2)cc1.
What is the InChIKey of N-[4-[7-(5-aminopentyl)-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]acetamide;ethenol?
The InChIKey is RMJIAYYBAMMDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O2.C2H4O/c1-20-7-6-9-24(17-20)27-19-33-28-18-22(8-4-3-5-16-30)10-15-26(28)29(27)23-11-13-25(14-12-23)31-21(2)32;1-2-3/h6-7,9-15,17-18,27,29H,3-5,8,16,19,30H2,1-2H3,(H,31,32);2-3H,1H2.
What are the key properties of N-[4-[7-(5-aminopentyl)-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]acetamide;ethenol?
N-[4-[7-(5-aminopentyl)-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]acetamide;ethenol has a molecular weight of 486.66 g/mol, XLogP of 6.62, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-(5-aminopentyl)-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]acetamide;ethenol is sourced from PubChem (CID 170611088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).