N-[[4-[2-(4-butylphenyl)ethynyl]cyclohepta-1,3-dien-1-yl]methyl]-3-cyclopentyl-N-[(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)methyl]propanamide

C39H47NO4 — CID 142994785

IUPACN-[[4-[2-(4-butylphenyl)ethynyl]cyclohepta-1,3-dien-1-yl]methyl]-3-cyclopentyl-N-[(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)methyl]propanamide
SMILESCCCCc1ccc(C#CC2=CC=C(CN(Cc3ccc4c(c3)C(=O)OC(C)(C)O4)C(=O)CCC3CCCC3)CCC2)cc1
InChIInChI=1S/C39H47NO4/c1-4-5-9-30-14-17-32(18-15-30)19-16-31-12-8-13-33(21-20-31)27-40(37(41)25-23-29-10-6-7-11-29)28-34-22-24-36-35(26-34)38(42)44-39(2,3)43-36/h14-15,17-18,20-22,24,26,29H,4-13,23,25,27-28H2,1-3H3
InChIKeyNOIQETXQPICXOD-UHFFFAOYSA-N
MW593.81 g/mol
LogP8.70
Rot. Bonds10

About N-[[4-[2-(4-butylphenyl)ethynyl]cyclohepta-1,3-dien-1-yl]methyl]-3-cyclopentyl-N-[(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)methyl]propanamide

N-[[4-[2-(4-butylphenyl)ethynyl]cyclohepta-1,3-dien-1-yl]methyl]-3-cyclopentyl-N-[(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)methyl]propanamide (PubChem CID 142994785) has the molecular formula C39H47NO4 and a molecular weight of 593.81 g/mol. Its IUPAC name is N-[[4-[2-(4-butylphenyl)ethynyl]cyclohepta-1,3-dien-1-yl]methyl]-3-cyclopentyl-N-[(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)methyl]propanamide.

Molecular Properties

Compound NameN-[[4-[2-(4-butylphenyl)ethynyl]cyclohepta-1,3-dien-1-yl]methyl]-3-cyclopentyl-N-[(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)methyl]propanamide
PubChem CID142994785
Molecular FormulaC39H47NO4
Molecular Weight593.81 g/mol
Exact Mass593.35
IUPAC NameN-[[4-[2-(4-butylphenyl)ethynyl]cyclohepta-1,3-dien-1-yl]methyl]-3-cyclopentyl-N-[(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)methyl]propanamide
SMILESCCCCc1ccc(C#CC2=CC=C(CN(Cc3ccc4c(c3)C(=O)OC(C)(C)O4)C(=O)CCC3CCCC3)CCC2)cc1
InChIInChI=1S/C39H47NO4/c1-4-5-9-30-14-17-32(18-15-30)19-16-31-12-8-13-33(21-20-31)27-40(37(41)25-23-29-10-6-7-11-29)28-34-22-24-36-35(26-34)38(42)44-39(2,3)43-36/h14-15,17-18,20-22,24,26,29H,4-13,23,25,27-28H2,1-3H3
InChIKeyNOIQETXQPICXOD-UHFFFAOYSA-N
XLogP8.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.81
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[[4-[2-(4-butylphenyl)ethynyl]cyclohepta-1,3-dien-1-yl]methyl]-3-cyclopentyl-N-[(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)methyl]propanamide with MolForge

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Related Compounds

N-[[6-(4-butylphenyl)-3-pyridinyl]methyl]-3-cyclopentyl-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)propanamide
CID 70973717
N-[[4-[2-(4-butyl-6-methylcyclohexa-1,3-dien-1-yl)ethynyl]-2-fluorophenyl]methyl]-3-cyclopentyl-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)propanamide
CID 163829462
4-[[3-cyclopentylpropanoyl-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)amino]methyl]benzoic acid
CID 58693688
5-[[[4-(4-butylphenyl)phenyl]methyl-(3-cyclopentylpropanoyl)amino]methyl]-2-hydroxybenzoic acid
CID 70973667
7-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-2,2-dimethyl-1,3-benzodioxin-4-one
CID 11419288
[5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3-cyclopentylpropanoyl)amino]-2-hydroxyphenyl]-hydroxymethanolate
CID 142994788
methyl 8-[[4-(4-butylphenyl)phenyl]methyl-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)amino]-8-oxooctanoate
CID 70924430
1-benzyl-1-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]-3-cyclohexylurea
CID 141132755
N-(4-butylphenyl)-N-methyl-3-piperidin-4-ylpropanamide
CID 86814370
N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)-4-heptyl-N-[[4-(4-methylphenyl)phenyl]methyl]benzamide
CID 142994795
5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexylamino]-2,2-dimethyl-1,3-benzodioxin-4-one
CID 69469641
N-[(4-aminophenyl)methyl]-3-cyclopentyl-N-ethylpropanamide
CID 43458719

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(4-butylphenyl)ethynyl]cyclohepta-1,3-dien-1-yl]methyl]-3-cyclopentyl-N-[(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)methyl]propanamide?
The IUPAC name of N-[[4-[2-(4-butylphenyl)ethynyl]cyclohepta-1,3-dien-1-yl]methyl]-3-cyclopentyl-N-[(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)methyl]propanamide (CID 142994785) is N-[[4-[2-(4-butylphenyl)ethynyl]cyclohepta-1,3-dien-1-yl]methyl]-3-cyclopentyl-N-[(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)methyl]propanamide.
What is the SMILES notation for N-[[4-[2-(4-butylphenyl)ethynyl]cyclohepta-1,3-dien-1-yl]methyl]-3-cyclopentyl-N-[(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)methyl]propanamide?
The canonical SMILES for N-[[4-[2-(4-butylphenyl)ethynyl]cyclohepta-1,3-dien-1-yl]methyl]-3-cyclopentyl-N-[(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)methyl]propanamide is CCCCc1ccc(C#CC2=CC=C(CN(Cc3ccc4c(c3)C(=O)OC(C)(C)O4)C(=O)CCC3CCCC3)CCC2)cc1.
What is the InChIKey of N-[[4-[2-(4-butylphenyl)ethynyl]cyclohepta-1,3-dien-1-yl]methyl]-3-cyclopentyl-N-[(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)methyl]propanamide?
The InChIKey is NOIQETXQPICXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47NO4/c1-4-5-9-30-14-17-32(18-15-30)19-16-31-12-8-13-33(21-20-31)27-40(37(41)25-23-29-10-6-7-11-29)28-34-22-24-36-35(26-34)38(42)44-39(2,3)43-36/h14-15,17-18,20-22,24,26,29H,4-13,23,25,27-28H2,1-3H3.
What are the key properties of N-[[4-[2-(4-butylphenyl)ethynyl]cyclohepta-1,3-dien-1-yl]methyl]-3-cyclopentyl-N-[(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)methyl]propanamide?
N-[[4-[2-(4-butylphenyl)ethynyl]cyclohepta-1,3-dien-1-yl]methyl]-3-cyclopentyl-N-[(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)methyl]propanamide has a molecular weight of 593.81 g/mol, XLogP of 8.70, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(4-butylphenyl)ethynyl]cyclohepta-1,3-dien-1-yl]methyl]-3-cyclopentyl-N-[(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)methyl]propanamide is sourced from PubChem (CID 142994785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).