2-(6-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-1-(3-chloro-4-fluorophenyl)ethanone;1-[(Z)-hex-2-en-3-yl]-3-methoxy-2-methylbenzene;N-[(3-methylphenyl)methyl]formamide

C41H54ClFN2O3 — CID 143502927

IUPAC2-(6-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-1-(3-chloro-4-fluorophenyl)ethanone;1-[(Z)-hex-2-en-3-yl]-3-methoxy-2-methylbenzene;N-[(3-methylphenyl)methyl]formamide
SMILESC/C=C(/CCC)c1cccc(OC)c1C.CCCCN1C2CC(CC(=O)c3ccc(F)c(Cl)c3)CC1C2.Cc1cccc(CNC=O)c1
InChIInChI=1S/C18H23ClFNO.C14H20O.C9H11NO/c1-2-3-6-21-14-7-12(8-15(21)11-14)9-18(22)13-4-5-17(20)16(19)10-13;1-5-8-12(6-2)13-9-7-10-14(15-4)11(13)3;1-8-3-2-4-9(5-8)6-10-7-11/h4-5,10,12,14-15H,2-3,6-9,11H2,1H3;6-7,9-10H,5,8H2,1-4H3;2-5,7H,6H2,1H3,(H,10,11)/b;12-6-;
InChIKeyHRTBHDJODNEKJU-MVGMRYSLSA-N
MW677.35 g/mol
LogP10.15
Rot. Bonds13

About 2-(6-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-1-(3-chloro-4-fluorophenyl)ethanone;1-[(Z)-hex-2-en-3-yl]-3-methoxy-2-methylbenzene;N-[(3-methylphenyl)methyl]formamide

2-(6-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-1-(3-chloro-4-fluorophenyl)ethanone;1-[(Z)-hex-2-en-3-yl]-3-methoxy-2-methylbenzene;N-[(3-methylphenyl)methyl]formamide (PubChem CID 143502927) has the molecular formula C41H54ClFN2O3 and a molecular weight of 677.35 g/mol. Its IUPAC name is 2-(6-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-1-(3-chloro-4-fluorophenyl)ethanone;1-[(Z)-hex-2-en-3-yl]-3-methoxy-2-methylbenzene;N-[(3-methylphenyl)methyl]formamide.

Molecular Properties

Compound Name2-(6-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-1-(3-chloro-4-fluorophenyl)ethanone;1-[(Z)-hex-2-en-3-yl]-3-methoxy-2-methylbenzene;N-[(3-methylphenyl)methyl]formamide
PubChem CID143502927
Molecular FormulaC41H54ClFN2O3
Molecular Weight677.35 g/mol
Exact Mass676.38
IUPAC Name2-(6-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-1-(3-chloro-4-fluorophenyl)ethanone;1-[(Z)-hex-2-en-3-yl]-3-methoxy-2-methylbenzene;N-[(3-methylphenyl)methyl]formamide
SMILESC/C=C(/CCC)c1cccc(OC)c1C.CCCCN1C2CC(CC(=O)c3ccc(F)c(Cl)c3)CC1C2.Cc1cccc(CNC=O)c1
InChIInChI=1S/C18H23ClFNO.C14H20O.C9H11NO/c1-2-3-6-21-14-7-12(8-15(21)11-14)9-18(22)13-4-5-17(20)16(19)10-13;1-5-8-12(6-2)13-9-7-10-14(15-4)11(13)3;1-8-3-2-4-9(5-8)6-10-7-11/h4-5,10,12,14-15H,2-3,6-9,11H2,1H3;6-7,9-10H,5,8H2,1-4H3;2-5,7H,6H2,1H3,(H,10,11)/b;12-6-;
InChIKeyHRTBHDJODNEKJU-MVGMRYSLSA-N
XLogP10.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.35
LogP ≤ 510.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(6-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-1-(3-chloro-4-fluorophenyl)ethanone;1-[(Z)-hex-2-en-3-yl]-3-methoxy-2-methylbenzene;N-[(3-methylphenyl)methyl]formamide 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 2-(6-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-1-(3-chloro-4-fluorophenyl)ethanone;1-[(Z)-hex-2-en-3-yl]-3-methoxy-2-methylbenzene;N-[(3-methylphenyl)methyl]formamide?
The IUPAC name of 2-(6-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-1-(3-chloro-4-fluorophenyl)ethanone;1-[(Z)-hex-2-en-3-yl]-3-methoxy-2-methylbenzene;N-[(3-methylphenyl)methyl]formamide (CID 143502927) is 2-(6-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-1-(3-chloro-4-fluorophenyl)ethanone;1-[(Z)-hex-2-en-3-yl]-3-methoxy-2-methylbenzene;N-[(3-methylphenyl)methyl]formamide.
What is the SMILES notation for 2-(6-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-1-(3-chloro-4-fluorophenyl)ethanone;1-[(Z)-hex-2-en-3-yl]-3-methoxy-2-methylbenzene;N-[(3-methylphenyl)methyl]formamide?
The canonical SMILES for 2-(6-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-1-(3-chloro-4-fluorophenyl)ethanone;1-[(Z)-hex-2-en-3-yl]-3-methoxy-2-methylbenzene;N-[(3-methylphenyl)methyl]formamide is C/C=C(/CCC)c1cccc(OC)c1C.CCCCN1C2CC(CC(=O)c3ccc(F)c(Cl)c3)CC1C2.Cc1cccc(CNC=O)c1.
What is the InChIKey of 2-(6-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-1-(3-chloro-4-fluorophenyl)ethanone;1-[(Z)-hex-2-en-3-yl]-3-methoxy-2-methylbenzene;N-[(3-methylphenyl)methyl]formamide?
The InChIKey is HRTBHDJODNEKJU-MVGMRYSLSA-N. The full InChI is InChI=1S/C18H23ClFNO.C14H20O.C9H11NO/c1-2-3-6-21-14-7-12(8-15(21)11-14)9-18(22)13-4-5-17(20)16(19)10-13;1-5-8-12(6-2)13-9-7-10-14(15-4)11(13)3;1-8-3-2-4-9(5-8)6-10-7-11/h4-5,10,12,14-15H,2-3,6-9,11H2,1H3;6-7,9-10H,5,8H2,1-4H3;2-5,7H,6H2,1H3,(H,10,11)/b;12-6-;.
What are the key properties of 2-(6-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-1-(3-chloro-4-fluorophenyl)ethanone;1-[(Z)-hex-2-en-3-yl]-3-methoxy-2-methylbenzene;N-[(3-methylphenyl)methyl]formamide?
2-(6-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-1-(3-chloro-4-fluorophenyl)ethanone;1-[(Z)-hex-2-en-3-yl]-3-methoxy-2-methylbenzene;N-[(3-methylphenyl)methyl]formamide has a molecular weight of 677.35 g/mol, XLogP of 10.15, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-1-(3-chloro-4-fluorophenyl)ethanone;1-[(Z)-hex-2-en-3-yl]-3-methoxy-2-methylbenzene;N-[(3-methylphenyl)methyl]formamide is sourced from PubChem (CID 143502927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).