N-[4-[4-[1-(diethylamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide

C30H43FN4O3 — CID 69322347

IUPACN-[4-[4-[1-(diethylamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1ccc(N2CCN(C(Cc3ccc(OC)cc3)C(=O)N(CC)CC)CC2)c(F)c1
InChIInChI=1S/C30H43FN4O3/c1-6-23(7-2)29(36)32-24-12-15-27(26(31)21-24)34-16-18-35(19-17-34)28(30(37)33(8-3)9-4)20-22-10-13-25(38-5)14-11-22/h10-15,21,23,28H,6-9,16-20H2,1-5H3,(H,32,36)
InChIKeyIZXVAUBLSPECQO-UHFFFAOYSA-N
MW526.70 g/mol
LogP4.81
Rot. Bonds12

About N-[4-[4-[1-(diethylamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide

N-[4-[4-[1-(diethylamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide (PubChem CID 69322347) has the molecular formula C30H43FN4O3 and a molecular weight of 526.70 g/mol. Its IUPAC name is N-[4-[4-[1-(diethylamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[4-[4-[1-(diethylamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
PubChem CID69322347
Molecular FormulaC30H43FN4O3
Molecular Weight526.70 g/mol
Exact Mass526.33
IUPAC NameN-[4-[4-[1-(diethylamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1ccc(N2CCN(C(Cc3ccc(OC)cc3)C(=O)N(CC)CC)CC2)c(F)c1
InChIInChI=1S/C30H43FN4O3/c1-6-23(7-2)29(36)32-24-12-15-27(26(31)21-24)34-16-18-35(19-17-34)28(30(37)33(8-3)9-4)20-22-10-13-25(38-5)14-11-22/h10-15,21,23,28H,6-9,16-20H2,1-5H3,(H,32,36)
InChIKeyIZXVAUBLSPECQO-UHFFFAOYSA-N
XLogP4.81
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.70
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

Bms-986235
CID 122583088
4-methoxy-N-[4-(4-methyl-1-piperazinyl)phenyl]benzamide
CID 3154679
Succinamide peptidomimetic, 26
CID 11168385
Succinamide peptidomimetic, 27
CID 11168613
Succinamide peptidomimetic, 34
CID 11203484
Succinamide peptidomimetic, 28
CID 23648366
Arylaminoethyl amide deriv. 26
CID 23648399
Arylaminoethyl amide deriv. 29
CID 23648402
1-Ethyl-3-[(4-methoxyphenyl)amino]-4-phenyl-1H-pyrrole-2,5-dione
CID 24768118
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide
CID 9819571
4-fluoro-N-(2-(4-(2-methoxyphenyl)piperazin-1-yl)ethyl)benzamide
CID 13318472
1-[(3S,4R)-4-(3-fluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 118132817

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[1-(diethylamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide?
The IUPAC name of N-[4-[4-[1-(diethylamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide (CID 69322347) is N-[4-[4-[1-(diethylamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide.
What is the SMILES notation for N-[4-[4-[1-(diethylamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide?
The canonical SMILES for N-[4-[4-[1-(diethylamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide is CCC(CC)C(=O)Nc1ccc(N2CCN(C(Cc3ccc(OC)cc3)C(=O)N(CC)CC)CC2)c(F)c1.
What is the InChIKey of N-[4-[4-[1-(diethylamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide?
The InChIKey is IZXVAUBLSPECQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43FN4O3/c1-6-23(7-2)29(36)32-24-12-15-27(26(31)21-24)34-16-18-35(19-17-34)28(30(37)33(8-3)9-4)20-22-10-13-25(38-5)14-11-22/h10-15,21,23,28H,6-9,16-20H2,1-5H3,(H,32,36).
What are the key properties of N-[4-[4-[1-(diethylamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide?
N-[4-[4-[1-(diethylamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide has a molecular weight of 526.70 g/mol, XLogP of 4.81, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[1-(diethylamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide is sourced from PubChem (CID 69322347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).