(4-methylpiperazin-1-yl)-(4-nitro-3-propan-2-yloxyphenyl)methanone

C15H21N3O4 — CID 118286407

IUPAC(4-methylpiperazin-1-yl)-(4-nitro-3-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1cc(C(=O)N2CCN(C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O4/c1-11(2)22-14-10-12(4-5-13(14)18(20)21)15(19)17-8-6-16(3)7-9-17/h4-5,10-11H,6-9H2,1-3H3
InChIKeyICMVKASBBLZXMR-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.77
Rot. Bonds4

About (4-methylpiperazin-1-yl)-(4-nitro-3-propan-2-yloxyphenyl)methanone

(4-methylpiperazin-1-yl)-(4-nitro-3-propan-2-yloxyphenyl)methanone (PubChem CID 118286407) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-(4-nitro-3-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-(4-nitro-3-propan-2-yloxyphenyl)methanone
PubChem CID118286407
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name(4-methylpiperazin-1-yl)-(4-nitro-3-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1cc(C(=O)N2CCN(C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O4/c1-11(2)22-14-10-12(4-5-13(14)18(20)21)15(19)17-8-6-16(3)7-9-17/h4-5,10-11H,6-9H2,1-3H3
InChIKeyICMVKASBBLZXMR-UHFFFAOYSA-N
XLogP1.77
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

(3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 59139090
[4-(2-methoxypropyl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 170008134
[4-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 119518681
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 112759575
tert-butyl 4-(3-methoxy-4-nitrobenzoyl)piperazine-1-carboxylate
CID 86725397
ethyl 4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzoate
CID 134117752
[4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 9314973
(4-aminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119374691
(4-hydroxyiminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone
CID 104783452
[4-(furan-2-yl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 168527760
[4-(2-methoxyphenyl)piperazin-1-yl]-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone
CID 110839312
1-[4-(4-ethoxy-3-nitrobenzoyl)piperazin-1-yl]ethanone
CID 39752642

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-(4-nitro-3-propan-2-yloxyphenyl)methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-(4-nitro-3-propan-2-yloxyphenyl)methanone (CID 118286407) is (4-methylpiperazin-1-yl)-(4-nitro-3-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-(4-nitro-3-propan-2-yloxyphenyl)methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-(4-nitro-3-propan-2-yloxyphenyl)methanone is CC(C)Oc1cc(C(=O)N2CCN(C)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of (4-methylpiperazin-1-yl)-(4-nitro-3-propan-2-yloxyphenyl)methanone?
The InChIKey is ICMVKASBBLZXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-11(2)22-14-10-12(4-5-13(14)18(20)21)15(19)17-8-6-16(3)7-9-17/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of (4-methylpiperazin-1-yl)-(4-nitro-3-propan-2-yloxyphenyl)methanone?
(4-methylpiperazin-1-yl)-(4-nitro-3-propan-2-yloxyphenyl)methanone has a molecular weight of 307.35 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-(4-nitro-3-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 118286407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).