N-[(5-bromothiophen-2-yl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide

C19H23BrN2O3S — CID 3948561

IUPACN-[(5-bromothiophen-2-yl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide
SMILESCCCCCOc1ccc(OC(C)C(=O)NN=Cc2ccc(Br)s2)cc1
InChIInChI=1S/C19H23BrN2O3S/c1-3-4-5-12-24-15-6-8-16(9-7-15)25-14(2)19(23)22-21-13-17-10-11-18(20)26-17/h6-11,13-14H,3-5,12H2,1-2H3,(H,22,23)
InChIKeyYJQKFYQHISYWNO-UHFFFAOYSA-N
MW439.38 g/mol
LogP5.00
Rot. Bonds10

About N-[(5-bromothiophen-2-yl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide

N-[(5-bromothiophen-2-yl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide (PubChem CID 3948561) has the molecular formula C19H23BrN2O3S and a molecular weight of 439.38 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide
PubChem CID3948561
Molecular FormulaC19H23BrN2O3S
Molecular Weight439.38 g/mol
Exact Mass438.06
IUPAC NameN-[(5-bromothiophen-2-yl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide
SMILESCCCCCOc1ccc(OC(C)C(=O)NN=Cc2ccc(Br)s2)cc1
InChIInChI=1S/C19H23BrN2O3S/c1-3-4-5-12-24-15-6-8-16(9-7-15)25-14(2)19(23)22-21-13-17-10-11-18(20)26-17/h6-11,13-14H,3-5,12H2,1-2H3,(H,22,23)
InChIKeyYJQKFYQHISYWNO-UHFFFAOYSA-N
XLogP5.00
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.38
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-bromo-5-methoxyphenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide
CID 4068820
N-[(Z)-(2-bromo-5-methoxyphenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide
CID 6002261
N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]hexanamide
CID 6167295
(2R)-N-[(Z)-(2-nitrophenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide
CID 7039460
(2S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-pentoxyphenoxy)propanamide
CID 92863589
(2S)-2-(4-chlorophenoxy)-N-[(5-methylthiophen-2-yl)methylideneamino]propanamide
CID 1229715
(4-octoxyphenyl) 3-(5-bromothiophen-2-yl)prop-2-enoate
CID 71329520
2-(4-tert-butylphenoxy)-N-[(E)-(4-propoxyphenyl)methylideneamino]propanamide
CID 19208717
(2R)-N-(4-hexoxyphenyl)-2-(4-methoxyphenoxy)propanamide
CID 8757311
N-[(Z)-(4-pentoxyphenyl)methylideneamino]acetamide
CID 9074224
2-[4-(4-octoxyphenyl)phenoxy]propanoic acid
CID 71341870
N-(4-heptoxyphenyl)-2-(4-propan-2-ylphenoxy)propanamide
CID 4953734

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide (CID 3948561) is N-[(5-bromothiophen-2-yl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide is CCCCCOc1ccc(OC(C)C(=O)NN=Cc2ccc(Br)s2)cc1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide?
The InChIKey is YJQKFYQHISYWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O3S/c1-3-4-5-12-24-15-6-8-16(9-7-15)25-14(2)19(23)22-21-13-17-10-11-18(20)26-17/h6-11,13-14H,3-5,12H2,1-2H3,(H,22,23).
What are the key properties of N-[(5-bromothiophen-2-yl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide?
N-[(5-bromothiophen-2-yl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide has a molecular weight of 439.38 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide is sourced from PubChem (CID 3948561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).