4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxamide

C25H27Cl2N5O4 — CID 12854726

IUPAC4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxamide
SMILESNC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIInChI=1S/C25H27Cl2N5O4/c26-18-1-6-22(23(27)13-18)25(16-30-8-7-29-17-30)35-15-21(36-25)14-34-20-4-2-19(3-5-20)31-9-11-32(12-10-31)24(28)33/h1-8,13,17,21H,9-12,14-16H2,(H2,28,33)
InChIKeyLWAARGOTOFUSTF-UHFFFAOYSA-N
MW532.43 g/mol
LogP3.74
Rot. Bonds7

About 4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxamide

4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxamide (PubChem CID 12854726) has the molecular formula C25H27Cl2N5O4 and a molecular weight of 532.43 g/mol. Its IUPAC name is 4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxamide
PubChem CID12854726
Molecular FormulaC25H27Cl2N5O4
Molecular Weight532.43 g/mol
Exact Mass531.14
IUPAC Name4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxamide
SMILESNC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIInChI=1S/C25H27Cl2N5O4/c26-18-1-6-22(23(27)13-18)25(16-30-8-7-29-17-30)35-15-21(36-25)14-34-20-4-2-19(3-5-20)31-9-11-32(12-10-31)24(28)33/h1-8,13,17,21H,9-12,14-16H2,(H2,28,33)
InChIKeyLWAARGOTOFUSTF-UHFFFAOYSA-N
XLogP3.74
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxamide (CID 12854726) is 4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxamide is NC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1.
What is the InChIKey of 4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxamide?
The InChIKey is LWAARGOTOFUSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N5O4/c26-18-1-6-22(23(27)13-18)25(16-30-8-7-29-17-30)35-15-21(36-25)14-34-20-4-2-19(3-5-20)31-9-11-32(12-10-31)24(28)33/h1-8,13,17,21H,9-12,14-16H2,(H2,28,33).
What are the key properties of 4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxamide?
4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxamide has a molecular weight of 532.43 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 12854726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).