(4-butanimidoylphenyl) 4-(4-morpholin-4-ylphenyl)butanoate

C24H30N2O3 — CID 174435960

IUPAC(4-butanimidoylphenyl) 4-(4-morpholin-4-ylphenyl)butanoate
SMILES[H]/N=C(\CCC)c1ccc(OC(=O)CCCc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C24H30N2O3/c1-2-4-23(25)20-9-13-22(14-10-20)29-24(27)6-3-5-19-7-11-21(12-8-19)26-15-17-28-18-16-26/h7-14,25H,2-6,15-18H2,1H3/b25-23+
InChIKeyFXJLNSCNRGHBDU-WJTDDFOZSA-N
MW394.52 g/mol
LogP4.62
Rot. Bonds9

About (4-butanimidoylphenyl) 4-(4-morpholin-4-ylphenyl)butanoate

(4-butanimidoylphenyl) 4-(4-morpholin-4-ylphenyl)butanoate (PubChem CID 174435960) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is (4-butanimidoylphenyl) 4-(4-morpholin-4-ylphenyl)butanoate.

Molecular Properties

Compound Name(4-butanimidoylphenyl) 4-(4-morpholin-4-ylphenyl)butanoate
PubChem CID174435960
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name(4-butanimidoylphenyl) 4-(4-morpholin-4-ylphenyl)butanoate
SMILES[H]/N=C(\CCC)c1ccc(OC(=O)CCCc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C24H30N2O3/c1-2-4-23(25)20-9-13-22(14-10-20)29-24(27)6-3-5-19-7-11-21(12-8-19)26-15-17-28-18-16-26/h7-14,25H,2-6,15-18H2,1H3/b25-23+
InChIKeyFXJLNSCNRGHBDU-WJTDDFOZSA-N
XLogP4.62
TPSA62.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[[4-[(4-morpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenyl] pentanoate
CID 134216719
N-[3-(4-methoxyphenyl)propyl]-4-morpholin-4-ylbenzamide
CID 70702781
[4-(4-butoxybenzoyl)oxyphenyl] 4-nonylbenzoate;1-O-butyl 4-O-[4-[4-[4-(4-methylpiperazin-1-yl)phenoxy]carbonylphenoxy]carbonylphenyl] butanedioate
CID 159912931
5-(4-methylphenyl)-1-(4-morpholin-4-ylphenyl)pentan-1-one
CID 90150489
(4-piperazin-1-ylphenyl) butanoate
CID 123824502
5-(4-morpholin-4-ylphenyl)pentanamide
CID 155168497
(4-hexadecylphenyl) dodecanoate
CID 70230954
(4-butanimidoylphenyl) 4-[benzyl(butylsulfonyl)amino]butanoate
CID 174377362
[4-(8-oxo-7-propanoyldecyl)phenyl] 4-morpholin-4-ylbutanoate
CID 23455720
2-[[[4-(4-butanimidoylphenoxy)-4-oxobutyl]-sulfinoamino]methyl]-2-methylsulfanylpropanedioic acid
CID 174390217
4-(4-ethylphenyl)morpholine
CID 20576442
[4-(3-oxopyrrolidin-1-yl)phenyl] pentanoate
CID 70331616

Frequently Asked Questions

What is the IUPAC name of (4-butanimidoylphenyl) 4-(4-morpholin-4-ylphenyl)butanoate?
The IUPAC name of (4-butanimidoylphenyl) 4-(4-morpholin-4-ylphenyl)butanoate (CID 174435960) is (4-butanimidoylphenyl) 4-(4-morpholin-4-ylphenyl)butanoate.
What is the SMILES notation for (4-butanimidoylphenyl) 4-(4-morpholin-4-ylphenyl)butanoate?
The canonical SMILES for (4-butanimidoylphenyl) 4-(4-morpholin-4-ylphenyl)butanoate is [H]/N=C(\CCC)c1ccc(OC(=O)CCCc2ccc(N3CCOCC3)cc2)cc1.
What is the InChIKey of (4-butanimidoylphenyl) 4-(4-morpholin-4-ylphenyl)butanoate?
The InChIKey is FXJLNSCNRGHBDU-WJTDDFOZSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-2-4-23(25)20-9-13-22(14-10-20)29-24(27)6-3-5-19-7-11-21(12-8-19)26-15-17-28-18-16-26/h7-14,25H,2-6,15-18H2,1H3/b25-23+.
What are the key properties of (4-butanimidoylphenyl) 4-(4-morpholin-4-ylphenyl)butanoate?
(4-butanimidoylphenyl) 4-(4-morpholin-4-ylphenyl)butanoate has a molecular weight of 394.52 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butanimidoylphenyl) 4-(4-morpholin-4-ylphenyl)butanoate is sourced from PubChem (CID 174435960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).