(1,4-dimethylpiperazin-2-yl) N-formyl-N-(3-nitrophenyl)carbamate

C14H18N4O5 — CID 87368815

IUPAC(1,4-dimethylpiperazin-2-yl) N-formyl-N-(3-nitrophenyl)carbamate
SMILESCN1CCN(C)C(OC(=O)N(C=O)c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H18N4O5/c1-15-6-7-16(2)13(9-15)23-14(20)17(10-19)11-4-3-5-12(8-11)18(21)22/h3-5,8,10,13H,6-7,9H2,1-2H3
InChIKeyKXOVEBVHVIFPNJ-UHFFFAOYSA-N
MW322.32 g/mol
LogP0.90
Rot. Bonds4

About (1,4-dimethylpiperazin-2-yl) N-formyl-N-(3-nitrophenyl)carbamate

(1,4-dimethylpiperazin-2-yl) N-formyl-N-(3-nitrophenyl)carbamate (PubChem CID 87368815) has the molecular formula C14H18N4O5 and a molecular weight of 322.32 g/mol. Its IUPAC name is (1,4-dimethylpiperazin-2-yl) N-formyl-N-(3-nitrophenyl)carbamate.

Molecular Properties

Compound Name(1,4-dimethylpiperazin-2-yl) N-formyl-N-(3-nitrophenyl)carbamate
PubChem CID87368815
Molecular FormulaC14H18N4O5
Molecular Weight322.32 g/mol
Exact Mass322.13
IUPAC Name(1,4-dimethylpiperazin-2-yl) N-formyl-N-(3-nitrophenyl)carbamate
SMILESCN1CCN(C)C(OC(=O)N(C=O)c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H18N4O5/c1-15-6-7-16(2)13(9-15)23-14(20)17(10-19)11-4-3-5-12(8-11)18(21)22/h3-5,8,10,13H,6-7,9H2,1-2H3
InChIKeyKXOVEBVHVIFPNJ-UHFFFAOYSA-N
XLogP0.90
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

N,1-dimethyl-N-(3-nitrophenyl)pyrrolidin-3-amine
CID 173013327
(1S,2R,3S,4R)-N-formyl-3-methyl-N-(3-nitrophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
CID 879126
(1R,2S,3S,4R)-N-formyl-3-methyl-N-(3-nitrophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
CID 98250871
(1R,2R,3S,4R)-N-formyl-3-methyl-N-(3-nitrophenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
CID 98250869
N-tert-butyl-N-(3-nitrophenyl)formamide
CID 3270613
1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
CID 77068306
methyl 2-(N-(2-methoxy-2-oxoethyl)-3-nitroanilino)acetate
CID 19389141
N-[2-(1-methylpiperidin-4-yl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 99971223
(3S,4R)-1-methyl-4-(3-nitrophenoxy)-3-phenylpiperidine
CID 54167138
N-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 23882818
1-cyclopropyl-2-(3-nitrophenyl)ethanone
CID 147564014
N-ethyl-N-(3-nitrophenyl)acetamide
CID 3338972

Frequently Asked Questions

What is the IUPAC name of (1,4-dimethylpiperazin-2-yl) N-formyl-N-(3-nitrophenyl)carbamate?
The IUPAC name of (1,4-dimethylpiperazin-2-yl) N-formyl-N-(3-nitrophenyl)carbamate (CID 87368815) is (1,4-dimethylpiperazin-2-yl) N-formyl-N-(3-nitrophenyl)carbamate.
What is the SMILES notation for (1,4-dimethylpiperazin-2-yl) N-formyl-N-(3-nitrophenyl)carbamate?
The canonical SMILES for (1,4-dimethylpiperazin-2-yl) N-formyl-N-(3-nitrophenyl)carbamate is CN1CCN(C)C(OC(=O)N(C=O)c2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of (1,4-dimethylpiperazin-2-yl) N-formyl-N-(3-nitrophenyl)carbamate?
The InChIKey is KXOVEBVHVIFPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O5/c1-15-6-7-16(2)13(9-15)23-14(20)17(10-19)11-4-3-5-12(8-11)18(21)22/h3-5,8,10,13H,6-7,9H2,1-2H3.
What are the key properties of (1,4-dimethylpiperazin-2-yl) N-formyl-N-(3-nitrophenyl)carbamate?
(1,4-dimethylpiperazin-2-yl) N-formyl-N-(3-nitrophenyl)carbamate has a molecular weight of 322.32 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dimethylpiperazin-2-yl) N-formyl-N-(3-nitrophenyl)carbamate is sourced from PubChem (CID 87368815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).