[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone

C25H29N5O3 — CID 33115586

IUPAC[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)CC1
InChIInChI=1S/C25H29N5O3/c1-17-8-12-28(13-9-17)23-7-6-19(30(32)33)16-20(23)25(31)29-14-10-18(11-15-29)24-26-21-4-2-3-5-22(21)27-24/h2-7,16-18H,8-15H2,1H3,(H,26,27)
InChIKeyPCCNSAZCOXQXRA-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.73
Rot. Bonds4

About [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone

[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone (PubChem CID 33115586) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone.

Molecular Properties

Compound Name[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone
PubChem CID33115586
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)CC1
InChIInChI=1S/C25H29N5O3/c1-17-8-12-28(13-9-17)23-7-6-19(30(32)33)16-20(23)25(31)29-14-10-18(11-15-29)24-26-21-4-2-3-5-22(21)27-24/h2-7,16-18H,8-15H2,1H3,(H,26,27)
InChIKeyPCCNSAZCOXQXRA-UHFFFAOYSA-N
XLogP4.73
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone
CID 46541329
(4-methylpiperidin-1-yl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 51143218
2-(1H-indol-3-yl)-1-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]ethanone
CID 55809775
2-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 31428060
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone
CID 71898934
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone
CID 38376096
(3-hydroxypiperidin-1-yl)-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone
CID 110878627
N-(1,3-benzothiazol-2-yl)-N-methyl-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 34254494
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 26071920
[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 55574519
N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-1H-indole-3-carbohydrazide
CID 27691538
(3-methoxyphenyl)-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]methanone
CID 55574383

Frequently Asked Questions

What is the IUPAC name of [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone?
The IUPAC name of [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone (CID 33115586) is [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone.
What is the SMILES notation for [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone?
The canonical SMILES for [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone is CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)CC1.
What is the InChIKey of [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone?
The InChIKey is PCCNSAZCOXQXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-17-8-12-28(13-9-17)23-7-6-19(30(32)33)16-20(23)25(31)29-14-10-18(11-15-29)24-26-21-4-2-3-5-22(21)27-24/h2-7,16-18H,8-15H2,1H3,(H,26,27).
What are the key properties of [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone?
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone has a molecular weight of 447.54 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone is sourced from PubChem (CID 33115586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).