N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)propanamide

C23H29ClN2O4 — CID 19170281

IUPACN-[(4-butoxy-3-methoxyphenyl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)propanamide
SMILESCCCCOc1ccc(C=NNC(=O)C(C)Oc2cc(C)c(Cl)c(C)c2)cc1OC
InChIInChI=1S/C23H29ClN2O4/c1-6-7-10-29-20-9-8-18(13-21(20)28-5)14-25-26-23(27)17(4)30-19-11-15(2)22(24)16(3)12-19/h8-9,11-14,17H,6-7,10H2,1-5H3,(H,26,27)
InChIKeyIVYNSIDCWDTYSV-UHFFFAOYSA-N
MW432.95 g/mol
LogP5.06
Rot. Bonds10

About N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)propanamide

N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)propanamide (PubChem CID 19170281) has the molecular formula C23H29ClN2O4 and a molecular weight of 432.95 g/mol. Its IUPAC name is N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)propanamide.

Molecular Properties

Compound NameN-[(4-butoxy-3-methoxyphenyl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)propanamide
PubChem CID19170281
Molecular FormulaC23H29ClN2O4
Molecular Weight432.95 g/mol
Exact Mass432.18
IUPAC NameN-[(4-butoxy-3-methoxyphenyl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)propanamide
SMILESCCCCOc1ccc(C=NNC(=O)C(C)Oc2cc(C)c(Cl)c(C)c2)cc1OC
InChIInChI=1S/C23H29ClN2O4/c1-6-7-10-29-20-9-8-18(13-21(20)28-5)14-25-26-23(27)17(4)30-19-11-15(2)22(24)16(3)12-19/h8-9,11-14,17H,6-7,10H2,1-5H3,(H,26,27)
InChIKeyIVYNSIDCWDTYSV-UHFFFAOYSA-N
XLogP5.06
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.95
LogP ≤ 55.06
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

2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 19190069
methyl N-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]carbamate
CID 9075566
N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 19190055
2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]acetamide
CID 19190317
ethyl 2-[4-[[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 3302228
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2-(2,4-dichlorophenoxy)propanamide
CID 5097247
[[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylideneamino]urea
CID 4692458
2-(2-chloro-5-methoxyphenyl)-N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]acetamide
CID 110525009
[(4-hexoxy-3-methoxyphenyl)methylideneamino]urea
CID 84903812
[(E)-(4-hexadecoxy-3-methoxyphenyl)methylideneamino]urea
CID 10812700
[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]urea
CID 110536766
2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanamide
CID 135805022

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)propanamide?
The IUPAC name of N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)propanamide (CID 19170281) is N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)propanamide.
What is the SMILES notation for N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)propanamide?
The canonical SMILES for N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)propanamide is CCCCOc1ccc(C=NNC(=O)C(C)Oc2cc(C)c(Cl)c(C)c2)cc1OC.
What is the InChIKey of N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)propanamide?
The InChIKey is IVYNSIDCWDTYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O4/c1-6-7-10-29-20-9-8-18(13-21(20)28-5)14-25-26-23(27)17(4)30-19-11-15(2)22(24)16(3)12-19/h8-9,11-14,17H,6-7,10H2,1-5H3,(H,26,27).
What are the key properties of N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)propanamide?
N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)propanamide has a molecular weight of 432.95 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)propanamide is sourced from PubChem (CID 19170281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).