1-[4-(4-nitrophenyl)piperazin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one

C26H25N5O3 — CID 3904421

IUPAC1-[4-(4-nitrophenyl)piperazin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one
SMILESO=C(CCc1nc2ccccc2n1-c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C26H25N5O3/c32-26(29-18-16-28(17-19-29)20-10-12-22(13-11-20)31(33)34)15-14-25-27-23-8-4-5-9-24(23)30(25)21-6-2-1-3-7-21/h1-13H,14-19H2
InChIKeyXJYVSGUEJUOOJB-UHFFFAOYSA-N
MW455.52 g/mol
LogP4.22
Rot. Bonds6

About 1-[4-(4-nitrophenyl)piperazin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one

1-[4-(4-nitrophenyl)piperazin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one (PubChem CID 3904421) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 1-[4-(4-nitrophenyl)piperazin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(4-nitrophenyl)piperazin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one
PubChem CID3904421
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name1-[4-(4-nitrophenyl)piperazin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one
SMILESO=C(CCc1nc2ccccc2n1-c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C26H25N5O3/c32-26(29-18-16-28(17-19-29)20-10-12-22(13-11-20)31(33)34)15-14-25-27-23-8-4-5-9-24(23)30(25)21-6-2-1-3-7-21/h1-13H,14-19H2
InChIKeyXJYVSGUEJUOOJB-UHFFFAOYSA-N
XLogP4.22
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1,4-diazepan-1-yl)-3-(1-phenylbenzimidazol-2-yl)propan-1-one
CID 119414087
(3R)-1-[3-(1-phenylbenzimidazol-2-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 125134380
3-(1-phenylbenzimidazol-2-yl)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 52896555
(3R)-1-[3-(1-phenylbenzimidazol-2-yl)propanoyl]piperidine-3-carboxylic acid
CID 129382470
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
4-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 79203278
1-[4-(4-nitrophenyl)piperazin-1-yl]-3-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]sulfanylpropan-1-one
CID 4166020
2-benzylsulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 3920924
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 42741847
4-nitro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 17192800
2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 2940953
2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]propanedioic acid
CID 68508509

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-nitrophenyl)piperazin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one?
The IUPAC name of 1-[4-(4-nitrophenyl)piperazin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one (CID 3904421) is 1-[4-(4-nitrophenyl)piperazin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one.
What is the SMILES notation for 1-[4-(4-nitrophenyl)piperazin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one?
The canonical SMILES for 1-[4-(4-nitrophenyl)piperazin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one is O=C(CCc1nc2ccccc2n1-c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-[4-(4-nitrophenyl)piperazin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one?
The InChIKey is XJYVSGUEJUOOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c32-26(29-18-16-28(17-19-29)20-10-12-22(13-11-20)31(33)34)15-14-25-27-23-8-4-5-9-24(23)30(25)21-6-2-1-3-7-21/h1-13H,14-19H2.
What are the key properties of 1-[4-(4-nitrophenyl)piperazin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one?
1-[4-(4-nitrophenyl)piperazin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one has a molecular weight of 455.52 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-nitrophenyl)piperazin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one is sourced from PubChem (CID 3904421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).