[4-(2-methylpropyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone

C20H30N4O3 — CID 78778072

IUPAC[4-(2-methylpropyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone
SMILESCC(C)CN1CCN(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)CC1
InChIInChI=1S/C20H30N4O3/c1-16(2)15-21-10-12-23(13-11-21)20(25)18-14-17(24(26)27)6-7-19(18)22-8-4-3-5-9-22/h6-7,14,16H,3-5,8-13,15H2,1-2H3
InChIKeyGFSPDOZFHJRPCA-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.00
Rot. Bonds5

About [4-(2-methylpropyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone

[4-(2-methylpropyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone (PubChem CID 78778072) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is [4-(2-methylpropyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name[4-(2-methylpropyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone
PubChem CID78778072
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name[4-(2-methylpropyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone
SMILESCC(C)CN1CCN(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)CC1
InChIInChI=1S/C20H30N4O3/c1-16(2)15-21-10-12-23(13-11-21)20(25)18-14-17(24(26)27)6-7-19(18)22-8-4-3-5-9-22/h6-7,14,16H,3-5,8-13,15H2,1-2H3
InChIKeyGFSPDOZFHJRPCA-UHFFFAOYSA-N
XLogP3.00
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.00
H-Bond Donors ≤ 50
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-(2-hydroxyethyl)piperazin-1-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone
CID 78800198
methyl 2-[4-(2-methylpropyl)piperazin-1-yl]-5-nitrobenzoate
CID 174846296
(2-methoxy-5-nitrophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 134061269
(4-methylpiperidin-1-yl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 51143218
1-[2-[4-(5-nitro-2-piperidin-1-ylbenzoyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 55950338
2-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 31428060
[4-(2-fluorophenyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 55342790
N-(2-hydroxypropyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 78800109
5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-piperidin-1-ylbenzamide
CID 26378988
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone
CID 9225484
2-[4-(2-chloro-5-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 134025169
(5-nitro-2-pyrrolidin-1-ylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226307

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone?
The IUPAC name of [4-(2-methylpropyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone (CID 78778072) is [4-(2-methylpropyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone.
What is the SMILES notation for [4-(2-methylpropyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone?
The canonical SMILES for [4-(2-methylpropyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone is CC(C)CN1CCN(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)CC1.
What is the InChIKey of [4-(2-methylpropyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone?
The InChIKey is GFSPDOZFHJRPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-16(2)15-21-10-12-23(13-11-21)20(25)18-14-17(24(26)27)6-7-19(18)22-8-4-3-5-9-22/h6-7,14,16H,3-5,8-13,15H2,1-2H3.
What are the key properties of [4-(2-methylpropyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone?
[4-(2-methylpropyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone has a molecular weight of 374.49 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone is sourced from PubChem (CID 78778072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).