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

C29H41FN4O3 — CID 58870814

IUPACN-[4-[4-[2-(diethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)N(CC)CC)c3ccc(OC)cc3)CC2)c(F)c1
InChIInChI=1S/C29H41FN4O3/c1-6-21(7-2)28(35)31-23-12-15-26(25(30)20-23)33-16-18-34(19-17-33)27(29(36)32(8-3)9-4)22-10-13-24(37-5)14-11-22/h10-15,20-21,27H,6-9,16-19H2,1-5H3,(H,31,35)
InChIKeyWZXJEUGQWKMQDI-UHFFFAOYSA-N
MW512.67 g/mol
LogP4.94
Rot. Bonds11

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

N-[4-[4-[2-(diethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide (PubChem CID 58870814) has the molecular formula C29H41FN4O3 and a molecular weight of 512.67 g/mol. Its IUPAC name is N-[4-[4-[2-(diethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[4-[4-[2-(diethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
PubChem CID58870814
Molecular FormulaC29H41FN4O3
Molecular Weight512.67 g/mol
Exact Mass512.32
IUPAC NameN-[4-[4-[2-(diethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)N(CC)CC)c3ccc(OC)cc3)CC2)c(F)c1
InChIInChI=1S/C29H41FN4O3/c1-6-21(7-2)28(35)31-23-12-15-26(25(30)20-23)33-16-18-34(19-17-33)27(29(36)32(8-3)9-4)22-10-13-24(37-5)14-11-22/h10-15,20-21,27H,6-9,16-19H2,1-5H3,(H,31,35)
InChIKeyWZXJEUGQWKMQDI-UHFFFAOYSA-N
XLogP4.94
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.67
LogP ≤ 54.94
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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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(diethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide?
The IUPAC name of N-[4-[4-[2-(diethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide (CID 58870814) is N-[4-[4-[2-(diethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide.
What is the SMILES notation for N-[4-[4-[2-(diethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide?
The canonical SMILES for N-[4-[4-[2-(diethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide is CCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)N(CC)CC)c3ccc(OC)cc3)CC2)c(F)c1.
What is the InChIKey of N-[4-[4-[2-(diethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide?
The InChIKey is WZXJEUGQWKMQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41FN4O3/c1-6-21(7-2)28(35)31-23-12-15-26(25(30)20-23)33-16-18-34(19-17-33)27(29(36)32(8-3)9-4)22-10-13-24(37-5)14-11-22/h10-15,20-21,27H,6-9,16-19H2,1-5H3,(H,31,35).
What are the key properties of N-[4-[4-[2-(diethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide?
N-[4-[4-[2-(diethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide has a molecular weight of 512.67 g/mol, XLogP of 4.94, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(diethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide is sourced from PubChem (CID 58870814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).