2-(3-chlorophenyl)-N-[cyclobutylidene(4-propylnonan-4-yloxy)methyl]thiophen-3-amine;ethoxybenzene

C35H48ClNO2S — CID 143733060

IUPAC2-(3-chlorophenyl)-N-[cyclobutylidene(4-propylnonan-4-yloxy)methyl]thiophen-3-amine;ethoxybenzene
SMILESCCCCCC(CCC)(CCC)OC(Nc1ccsc1-c1cccc(Cl)c1)=C1CCC1.CCOc1ccccc1
InChIInChI=1S/C27H38ClNOS.C8H10O/c1-4-7-8-18-27(16-5-2,17-6-3)30-26(21-11-9-12-21)29-24-15-19-31-25(24)22-13-10-14-23(28)20-22;1-2-9-8-6-4-3-5-7-8/h10,13-15,19-20,29H,4-9,11-12,16-18H2,1-3H3;3-7H,2H2,1H3
InChIKeyUVZJMISYVBWZMK-UHFFFAOYSA-N
MW582.29 g/mol
LogP11.90
Rot. Bonds15

About 2-(3-chlorophenyl)-N-[cyclobutylidene(4-propylnonan-4-yloxy)methyl]thiophen-3-amine;ethoxybenzene

2-(3-chlorophenyl)-N-[cyclobutylidene(4-propylnonan-4-yloxy)methyl]thiophen-3-amine;ethoxybenzene (PubChem CID 143733060) has the molecular formula C35H48ClNO2S and a molecular weight of 582.29 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[cyclobutylidene(4-propylnonan-4-yloxy)methyl]thiophen-3-amine;ethoxybenzene.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-[cyclobutylidene(4-propylnonan-4-yloxy)methyl]thiophen-3-amine;ethoxybenzene
PubChem CID143733060
Molecular FormulaC35H48ClNO2S
Molecular Weight582.29 g/mol
Exact Mass581.31
IUPAC Name2-(3-chlorophenyl)-N-[cyclobutylidene(4-propylnonan-4-yloxy)methyl]thiophen-3-amine;ethoxybenzene
SMILESCCCCCC(CCC)(CCC)OC(Nc1ccsc1-c1cccc(Cl)c1)=C1CCC1.CCOc1ccccc1
InChIInChI=1S/C27H38ClNOS.C8H10O/c1-4-7-8-18-27(16-5-2,17-6-3)30-26(21-11-9-12-21)29-24-15-19-31-25(24)22-13-10-14-23(28)20-22;1-2-9-8-6-4-3-5-7-8/h10,13-15,19-20,29H,4-9,11-12,16-18H2,1-3H3;3-7H,2H2,1H3
InChIKeyUVZJMISYVBWZMK-UHFFFAOYSA-N
XLogP11.90
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.29
LogP ≤ 511.90
H-Bond Donors ≤ 51
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'}

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Related Compounds

[1-(4-phenoxybutyl)-1-azoniabicyclo[2.2.2]octan-4-yl] N-[2-(3-chlorophenyl)thiophen-3-yl]carbamate
CID 143733015
2-(3-chlorophenyl)-3-phenylmethoxythiophene;ethyl acetate
CID 175238710
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide
CID 100550982
1-(3-chlorophenyl)-3-(4-ethoxyphenyl)urea;1-(4-ethoxyphenyl)-3-phenylurea
CID 69341761
1-chloro-3-(3-phenoxypropoxy)benzene
CID 60665433
1-(3-chlorophenoxy)undecan-2-ol
CID 105084879
1-(3-chlorophenyl)-3-(1-phenoxypropan-2-yl)thiourea
CID 133217062
2-(3-chlorophenoxy)-N-hexylacetamide
CID 19168602
(2R,3R)-3-(4-ethoxyphenyl)-2-phenyl-1-pyrrolidin-1-yldecan-3-ol
CID 98213589
ethoxybenzene;ethoxyethane
CID 67764259
N-[(3-chlorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]-4-phenoxybutanamide
CID 132947564
2-pentyl-2-phenoxyheptanoic acid
CID 150989456

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[cyclobutylidene(4-propylnonan-4-yloxy)methyl]thiophen-3-amine;ethoxybenzene?
The IUPAC name of 2-(3-chlorophenyl)-N-[cyclobutylidene(4-propylnonan-4-yloxy)methyl]thiophen-3-amine;ethoxybenzene (CID 143733060) is 2-(3-chlorophenyl)-N-[cyclobutylidene(4-propylnonan-4-yloxy)methyl]thiophen-3-amine;ethoxybenzene.
What is the SMILES notation for 2-(3-chlorophenyl)-N-[cyclobutylidene(4-propylnonan-4-yloxy)methyl]thiophen-3-amine;ethoxybenzene?
The canonical SMILES for 2-(3-chlorophenyl)-N-[cyclobutylidene(4-propylnonan-4-yloxy)methyl]thiophen-3-amine;ethoxybenzene is CCCCCC(CCC)(CCC)OC(Nc1ccsc1-c1cccc(Cl)c1)=C1CCC1.CCOc1ccccc1.
What is the InChIKey of 2-(3-chlorophenyl)-N-[cyclobutylidene(4-propylnonan-4-yloxy)methyl]thiophen-3-amine;ethoxybenzene?
The InChIKey is UVZJMISYVBWZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38ClNOS.C8H10O/c1-4-7-8-18-27(16-5-2,17-6-3)30-26(21-11-9-12-21)29-24-15-19-31-25(24)22-13-10-14-23(28)20-22;1-2-9-8-6-4-3-5-7-8/h10,13-15,19-20,29H,4-9,11-12,16-18H2,1-3H3;3-7H,2H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-N-[cyclobutylidene(4-propylnonan-4-yloxy)methyl]thiophen-3-amine;ethoxybenzene?
2-(3-chlorophenyl)-N-[cyclobutylidene(4-propylnonan-4-yloxy)methyl]thiophen-3-amine;ethoxybenzene has a molecular weight of 582.29 g/mol, XLogP of 11.90, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-[cyclobutylidene(4-propylnonan-4-yloxy)methyl]thiophen-3-amine;ethoxybenzene is sourced from PubChem (CID 143733060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).