N-butyl-4-[4-[(E)-3-[hydroxy(octyl)amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]butanamide

C26H42N2O5 — CID 21337217

IUPACN-butyl-4-[4-[(E)-3-[hydroxy(octyl)amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]butanamide
SMILESCCCCCCCCN(O)C(=O)/C=C/c1ccc(OCCCC(=O)NCCCC)c(OC)c1
InChIInChI=1S/C26H42N2O5/c1-4-6-8-9-10-11-19-28(31)26(30)17-15-22-14-16-23(24(21-22)32-3)33-20-12-13-25(29)27-18-7-5-2/h14-17,21,31H,4-13,18-20H2,1-3H3,(H,27,29)/b17-15+
InChIKeyXPOHVVCHWHLMLD-BMRADRMJSA-N
MW462.63 g/mol
LogP5.36
Rot. Bonds18

About N-butyl-4-[4-[(E)-3-[hydroxy(octyl)amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]butanamide

N-butyl-4-[4-[(E)-3-[hydroxy(octyl)amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]butanamide (PubChem CID 21337217) has the molecular formula C26H42N2O5 and a molecular weight of 462.63 g/mol. Its IUPAC name is N-butyl-4-[4-[(E)-3-[hydroxy(octyl)amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]butanamide.

Molecular Properties

Compound NameN-butyl-4-[4-[(E)-3-[hydroxy(octyl)amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]butanamide
PubChem CID21337217
Molecular FormulaC26H42N2O5
Molecular Weight462.63 g/mol
Exact Mass462.31
IUPAC NameN-butyl-4-[4-[(E)-3-[hydroxy(octyl)amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]butanamide
SMILESCCCCCCCCN(O)C(=O)/C=C/c1ccc(OCCCC(=O)NCCCC)c(OC)c1
InChIInChI=1S/C26H42N2O5/c1-4-6-8-9-10-11-19-28(31)26(30)17-15-22-14-16-23(24(21-22)32-3)33-20-12-13-25(29)27-18-7-5-2/h14-17,21,31H,4-13,18-20H2,1-3H3,(H,27,29)/b17-15+
InChIKeyXPOHVVCHWHLMLD-BMRADRMJSA-N
XLogP5.36
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-butoxy-3-methoxyphenyl)-N-propylprop-2-enamide
CID 52892563
(E)-3-(4-hexoxy-3-methoxyphenyl)-N,N-bis(2-methylpropyl)prop-2-enamide
CID 19166248
3-(3,4-dimethoxyphenyl)-N-hexadecylprop-2-enamide
CID 3419575
(E)-3-(3,4-dimethoxyphenyl)-N-nonylprop-2-enamide
CID 6075607
2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid
CID 102534546
3-(3,4-dimethoxyphenyl)-N-pentylprop-2-enamide
CID 3544026
(E)-N-butan-2-yl-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19172071
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 21322652
(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-methoxy-4-pentoxyphenyl)hepta-1,6-diene-3,5-dione
CID 46946665
methyl (E)-3-[4-[2-[bis[2-[2-(2-decoxyethoxy)ethoxy]ethyl]amino]ethoxy]-3-methoxyphenyl]prop-2-enoate
CID 177487724
3-(4-hexoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 3433146

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[4-[(E)-3-[hydroxy(octyl)amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]butanamide?
The IUPAC name of N-butyl-4-[4-[(E)-3-[hydroxy(octyl)amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]butanamide (CID 21337217) is N-butyl-4-[4-[(E)-3-[hydroxy(octyl)amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]butanamide.
What is the SMILES notation for N-butyl-4-[4-[(E)-3-[hydroxy(octyl)amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]butanamide?
The canonical SMILES for N-butyl-4-[4-[(E)-3-[hydroxy(octyl)amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]butanamide is CCCCCCCCN(O)C(=O)/C=C/c1ccc(OCCCC(=O)NCCCC)c(OC)c1.
What is the InChIKey of N-butyl-4-[4-[(E)-3-[hydroxy(octyl)amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]butanamide?
The InChIKey is XPOHVVCHWHLMLD-BMRADRMJSA-N. The full InChI is InChI=1S/C26H42N2O5/c1-4-6-8-9-10-11-19-28(31)26(30)17-15-22-14-16-23(24(21-22)32-3)33-20-12-13-25(29)27-18-7-5-2/h14-17,21,31H,4-13,18-20H2,1-3H3,(H,27,29)/b17-15+.
What are the key properties of N-butyl-4-[4-[(E)-3-[hydroxy(octyl)amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]butanamide?
N-butyl-4-[4-[(E)-3-[hydroxy(octyl)amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]butanamide has a molecular weight of 462.63 g/mol, XLogP of 5.36, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[4-[(E)-3-[hydroxy(octyl)amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]butanamide is sourced from PubChem (CID 21337217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).