1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-(4-nitroimidazol-1-yl)propan-2-one

C23H24ClN5O3 — CID 71591118

IUPAC1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-(4-nitroimidazol-1-yl)propan-2-one
SMILESO=C(CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)Cn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C23H24ClN5O3/c24-20-8-6-19(7-9-20)23(18-4-2-1-3-5-18)28-12-10-26(11-13-28)14-21(30)15-27-16-22(25-17-27)29(31)32/h1-9,16-17,23H,10-15H2
InChIKeyBEYZSZRVJUYZAQ-UHFFFAOYSA-N
MW453.93 g/mol
LogP3.42
Rot. Bonds8

About 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-(4-nitroimidazol-1-yl)propan-2-one

1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-(4-nitroimidazol-1-yl)propan-2-one (PubChem CID 71591118) has the molecular formula C23H24ClN5O3 and a molecular weight of 453.93 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-(4-nitroimidazol-1-yl)propan-2-one.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-(4-nitroimidazol-1-yl)propan-2-one
PubChem CID71591118
Molecular FormulaC23H24ClN5O3
Molecular Weight453.93 g/mol
Exact Mass453.16
IUPAC Name1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-(4-nitroimidazol-1-yl)propan-2-one
SMILESO=C(CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)Cn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C23H24ClN5O3/c24-20-8-6-19(7-9-20)23(18-4-2-1-3-5-18)28-12-10-26(11-13-28)14-21(30)15-27-16-22(25-17-27)29(31)32/h1-9,16-17,23H,10-15H2
InChIKeyBEYZSZRVJUYZAQ-UHFFFAOYSA-N
XLogP3.42
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-(4-nitroimidazol-1-yl)propan-2-one?
The IUPAC name of 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-(4-nitroimidazol-1-yl)propan-2-one (CID 71591118) is 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-(4-nitroimidazol-1-yl)propan-2-one.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-(4-nitroimidazol-1-yl)propan-2-one?
The canonical SMILES for 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-(4-nitroimidazol-1-yl)propan-2-one is O=C(CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)Cn1cnc([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-(4-nitroimidazol-1-yl)propan-2-one?
The InChIKey is BEYZSZRVJUYZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O3/c24-20-8-6-19(7-9-20)23(18-4-2-1-3-5-18)28-12-10-26(11-13-28)14-21(30)15-27-16-22(25-17-27)29(31)32/h1-9,16-17,23H,10-15H2.
What are the key properties of 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-(4-nitroimidazol-1-yl)propan-2-one?
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-(4-nitroimidazol-1-yl)propan-2-one has a molecular weight of 453.93 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-(4-nitroimidazol-1-yl)propan-2-one is sourced from PubChem (CID 71591118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).