N-benzyl-N-cyclopropyl-1-[4-[2-(2,5-difluorophenoxy)ethoxy]phenyl]piperazine-2-carboxamide

C29H31F2N3O3 — CID 69397875

IUPACN-benzyl-N-cyclopropyl-1-[4-[2-(2,5-difluorophenoxy)ethoxy]phenyl]piperazine-2-carboxamide
SMILESO=C(C1CNCCN1c1ccc(OCCOc2cc(F)ccc2F)cc1)N(Cc1ccccc1)C1CC1
InChIInChI=1S/C29H31F2N3O3/c30-22-6-13-26(31)28(18-22)37-17-16-36-25-11-9-23(10-12-25)33-15-14-32-19-27(33)29(35)34(24-7-8-24)20-21-4-2-1-3-5-21/h1-6,9-13,18,24,27,32H,7-8,14-17,19-20H2
InChIKeyBRQHHHPZSJPVCB-UHFFFAOYSA-N
MW507.58 g/mol
LogP4.39
Rot. Bonds10

About N-benzyl-N-cyclopropyl-1-[4-[2-(2,5-difluorophenoxy)ethoxy]phenyl]piperazine-2-carboxamide

N-benzyl-N-cyclopropyl-1-[4-[2-(2,5-difluorophenoxy)ethoxy]phenyl]piperazine-2-carboxamide (PubChem CID 69397875) has the molecular formula C29H31F2N3O3 and a molecular weight of 507.58 g/mol. Its IUPAC name is N-benzyl-N-cyclopropyl-1-[4-[2-(2,5-difluorophenoxy)ethoxy]phenyl]piperazine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-cyclopropyl-1-[4-[2-(2,5-difluorophenoxy)ethoxy]phenyl]piperazine-2-carboxamide
PubChem CID69397875
Molecular FormulaC29H31F2N3O3
Molecular Weight507.58 g/mol
Exact Mass507.23
IUPAC NameN-benzyl-N-cyclopropyl-1-[4-[2-(2,5-difluorophenoxy)ethoxy]phenyl]piperazine-2-carboxamide
SMILESO=C(C1CNCCN1c1ccc(OCCOc2cc(F)ccc2F)cc1)N(Cc1ccccc1)C1CC1
InChIInChI=1S/C29H31F2N3O3/c30-22-6-13-26(31)28(18-22)37-17-16-36-25-11-9-23(10-12-25)33-15-14-32-19-27(33)29(35)34(24-7-8-24)20-21-4-2-1-3-5-21/h1-6,9-13,18,24,27,32H,7-8,14-17,19-20H2
InChIKeyBRQHHHPZSJPVCB-UHFFFAOYSA-N
XLogP4.39
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-cyclopropyl-1-[4-[2-(2,5-difluorophenoxy)ethoxy]phenyl]piperazine-2-carboxamide?
The IUPAC name of N-benzyl-N-cyclopropyl-1-[4-[2-(2,5-difluorophenoxy)ethoxy]phenyl]piperazine-2-carboxamide (CID 69397875) is N-benzyl-N-cyclopropyl-1-[4-[2-(2,5-difluorophenoxy)ethoxy]phenyl]piperazine-2-carboxamide.
What is the SMILES notation for N-benzyl-N-cyclopropyl-1-[4-[2-(2,5-difluorophenoxy)ethoxy]phenyl]piperazine-2-carboxamide?
The canonical SMILES for N-benzyl-N-cyclopropyl-1-[4-[2-(2,5-difluorophenoxy)ethoxy]phenyl]piperazine-2-carboxamide is O=C(C1CNCCN1c1ccc(OCCOc2cc(F)ccc2F)cc1)N(Cc1ccccc1)C1CC1.
What is the InChIKey of N-benzyl-N-cyclopropyl-1-[4-[2-(2,5-difluorophenoxy)ethoxy]phenyl]piperazine-2-carboxamide?
The InChIKey is BRQHHHPZSJPVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N3O3/c30-22-6-13-26(31)28(18-22)37-17-16-36-25-11-9-23(10-12-25)33-15-14-32-19-27(33)29(35)34(24-7-8-24)20-21-4-2-1-3-5-21/h1-6,9-13,18,24,27,32H,7-8,14-17,19-20H2.
What are the key properties of N-benzyl-N-cyclopropyl-1-[4-[2-(2,5-difluorophenoxy)ethoxy]phenyl]piperazine-2-carboxamide?
N-benzyl-N-cyclopropyl-1-[4-[2-(2,5-difluorophenoxy)ethoxy]phenyl]piperazine-2-carboxamide has a molecular weight of 507.58 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-cyclopropyl-1-[4-[2-(2,5-difluorophenoxy)ethoxy]phenyl]piperazine-2-carboxamide is sourced from PubChem (CID 69397875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).