(E)-N-[3-(3-hydroxy-1-thiophen-2-ylpropoxy)phenyl]-3-(methylideneamino)-2-(methyliminomethyl)-N-propylbut-2-enamide

C23H29N3O3S — CID 145396112

IUPAC(E)-N-[3-(3-hydroxy-1-thiophen-2-ylpropoxy)phenyl]-3-(methylideneamino)-2-(methyliminomethyl)-N-propylbut-2-enamide
SMILESC=N/C(C)=C(\C=N\C)C(=O)N(CCC)c1cccc(OC(CCO)c2cccs2)c1
InChIInChI=1S/C23H29N3O3S/c1-5-12-26(23(28)20(16-24-3)17(2)25-4)18-8-6-9-19(15-18)29-21(11-13-27)22-10-7-14-30-22/h6-10,14-16,21,27H,4-5,11-13H2,1-3H3/b20-17+,24-16+
InChIKeyFSECBFVHUXRSSF-WNQRFIAXSA-N
MW427.57 g/mol
LogP4.67
Rot. Bonds11

About (E)-N-[3-(3-hydroxy-1-thiophen-2-ylpropoxy)phenyl]-3-(methylideneamino)-2-(methyliminomethyl)-N-propylbut-2-enamide

(E)-N-[3-(3-hydroxy-1-thiophen-2-ylpropoxy)phenyl]-3-(methylideneamino)-2-(methyliminomethyl)-N-propylbut-2-enamide (PubChem CID 145396112) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is (E)-N-[3-(3-hydroxy-1-thiophen-2-ylpropoxy)phenyl]-3-(methylideneamino)-2-(methyliminomethyl)-N-propylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(3-hydroxy-1-thiophen-2-ylpropoxy)phenyl]-3-(methylideneamino)-2-(methyliminomethyl)-N-propylbut-2-enamide
PubChem CID145396112
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name(E)-N-[3-(3-hydroxy-1-thiophen-2-ylpropoxy)phenyl]-3-(methylideneamino)-2-(methyliminomethyl)-N-propylbut-2-enamide
SMILESC=N/C(C)=C(\C=N\C)C(=O)N(CCC)c1cccc(OC(CCO)c2cccs2)c1
InChIInChI=1S/C23H29N3O3S/c1-5-12-26(23(28)20(16-24-3)17(2)25-4)18-8-6-9-19(15-18)29-21(11-13-27)22-10-7-14-30-22/h6-10,14-16,21,27H,4-5,11-13H2,1-3H3/b20-17+,24-16+
InChIKeyFSECBFVHUXRSSF-WNQRFIAXSA-N
XLogP4.67
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;2-(ethylamino)-4-methyl-N-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-N-(3-methylpentyl)pyrimidine-5-carboxamide
CID 145396135
ethyl-[3-[phenyl(propyl)carbamoyl]oxyphenyl]carbamic acid
CID 57057134
1,3-dimethyl-1,3-bis(3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl)urea
CID 54756197
3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropoxy]-N,N-dimethylaniline
CID 42867723
1-(3-ethoxyphenyl)-1-propylurea
CID 3032093
(3S)-N,N-dimethyl-3-naphthalen-2-yloxy-3-thiophen-2-ylpropan-1-amine
CID 59167065
[3-[1-(dimethylamino)ethyl]phenyl] N-methyl-N-(3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl)carbamate
CID 74398457
N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl iodide
CID 88909271
4-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]amino]-4-oxobutanoic acid
CID 86278283
(3R,5S)-3,5-dimethyl-1-[3-(1-thiophen-2-ylpentoxy)phenyl]piperazine
CID 159147742
N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]nitrous amide
CID 169490797
N-(pyridin-2-ylmethyl)-3-(1-thiophen-2-ylpentoxy)benzamide
CID 161213213

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(3-hydroxy-1-thiophen-2-ylpropoxy)phenyl]-3-(methylideneamino)-2-(methyliminomethyl)-N-propylbut-2-enamide?
The IUPAC name of (E)-N-[3-(3-hydroxy-1-thiophen-2-ylpropoxy)phenyl]-3-(methylideneamino)-2-(methyliminomethyl)-N-propylbut-2-enamide (CID 145396112) is (E)-N-[3-(3-hydroxy-1-thiophen-2-ylpropoxy)phenyl]-3-(methylideneamino)-2-(methyliminomethyl)-N-propylbut-2-enamide.
What is the SMILES notation for (E)-N-[3-(3-hydroxy-1-thiophen-2-ylpropoxy)phenyl]-3-(methylideneamino)-2-(methyliminomethyl)-N-propylbut-2-enamide?
The canonical SMILES for (E)-N-[3-(3-hydroxy-1-thiophen-2-ylpropoxy)phenyl]-3-(methylideneamino)-2-(methyliminomethyl)-N-propylbut-2-enamide is C=N/C(C)=C(\C=N\C)C(=O)N(CCC)c1cccc(OC(CCO)c2cccs2)c1.
What is the InChIKey of (E)-N-[3-(3-hydroxy-1-thiophen-2-ylpropoxy)phenyl]-3-(methylideneamino)-2-(methyliminomethyl)-N-propylbut-2-enamide?
The InChIKey is FSECBFVHUXRSSF-WNQRFIAXSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-5-12-26(23(28)20(16-24-3)17(2)25-4)18-8-6-9-19(15-18)29-21(11-13-27)22-10-7-14-30-22/h6-10,14-16,21,27H,4-5,11-13H2,1-3H3/b20-17+,24-16+.
What are the key properties of (E)-N-[3-(3-hydroxy-1-thiophen-2-ylpropoxy)phenyl]-3-(methylideneamino)-2-(methyliminomethyl)-N-propylbut-2-enamide?
(E)-N-[3-(3-hydroxy-1-thiophen-2-ylpropoxy)phenyl]-3-(methylideneamino)-2-(methyliminomethyl)-N-propylbut-2-enamide has a molecular weight of 427.57 g/mol, XLogP of 4.67, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(3-hydroxy-1-thiophen-2-ylpropoxy)phenyl]-3-(methylideneamino)-2-(methyliminomethyl)-N-propylbut-2-enamide is sourced from PubChem (CID 145396112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).