[2-(aminomethyl)-4-methylpiperazin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone

C12H19N5O3 — CID 80504927

IUPAC[2-(aminomethyl)-4-methylpiperazin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone
SMILESCN1CCN(C(=O)c2cc([N+](=O)[O-])cn2C)C(CN)C1
InChIInChI=1S/C12H19N5O3/c1-14-3-4-16(10(6-13)7-14)12(18)11-5-9(17(19)20)8-15(11)2/h5,8,10H,3-4,6-7,13H2,1-2H3
InChIKeyJMXPEBDZMVWQFN-UHFFFAOYSA-N
MW281.32 g/mol
LogP-0.35
Rot. Bonds3

About [2-(aminomethyl)-4-methylpiperazin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone

[2-(aminomethyl)-4-methylpiperazin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone (PubChem CID 80504927) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is [2-(aminomethyl)-4-methylpiperazin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone
PubChem CID80504927
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone
SMILESCN1CCN(C(=O)c2cc([N+](=O)[O-])cn2C)C(CN)C1
InChIInChI=1S/C12H19N5O3/c1-14-3-4-16(10(6-13)7-14)12(18)11-5-9(17(19)20)8-15(11)2/h5,8,10H,3-4,6-7,13H2,1-2H3
InChIKeyJMXPEBDZMVWQFN-UHFFFAOYSA-N
XLogP-0.35
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-nitro-N-(2-(piperidin-1-yl)phenyl)-1H-pyrrole-2-carboxamide
CID 44444588
Kikumycin B
CID 135618191
4-(2-bromoprop-2-enoylamino)-N-(2-cyanoethyl)-1-methylpyrrole-2-carboxamide
CID 44282634
N-[4-[(Benzyl)(4-nitrophenyl)amino]-1-methylpyrrole-2-carbonyl]piperidine
CID 44568543
N-(3-amino-3-iminopropyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 540577
1H-Pyrrole-2-carboxamide, N-(2-cyanoethyl)-1-methyl-4-nitro-
CID 592871
(R)-N-(1-cyanopyrrolidin-3-yl)-4-(N-methylisobutyramido)picolinamide
CID 122590606
N-(3-amino-3-iminopropyl)-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide;hydrochloride
CID 12662671
(1-methyl-4-(4-nitrophenylamino)-1H-pyrrol-2-yl)(pyrrolidin-1-yl)methanone
CID 44568327
N-[4-[(Methyl)(4-nitrophenyl)amino]-1-methylpyrrole-2-carbonyl]pyrrolidine
CID 44568356
N-[4-[(Ethyl)(4-nitrophenyl)amino]-1-methylpyrrole-2-carbonyl]pyrrolidine
CID 44568381
N-[4-[(4-Nitrophenyl)(iso-propyl)amino]-1-methylpyrrole-2-carbonyl]pyrrolidine
CID 44568382

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone?
The IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone (CID 80504927) is [2-(aminomethyl)-4-methylpiperazin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone.
What is the SMILES notation for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone?
The canonical SMILES for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone is CN1CCN(C(=O)c2cc([N+](=O)[O-])cn2C)C(CN)C1.
What is the InChIKey of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone?
The InChIKey is JMXPEBDZMVWQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-14-3-4-16(10(6-13)7-14)12(18)11-5-9(17(19)20)8-15(11)2/h5,8,10H,3-4,6-7,13H2,1-2H3.
What are the key properties of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone?
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone has a molecular weight of 281.32 g/mol, XLogP of -0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone is sourced from PubChem (CID 80504927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).