(4-amino-3-methylpiperidin-1-yl)-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone

C14H22N4O3 — CID 79873694

IUPAC(4-amino-3-methylpiperidin-1-yl)-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone
SMILESCC1CN(C(=O)c2cc([N+](=O)[O-])cn2C(C)C)CCC1N
InChIInChI=1S/C14H22N4O3/c1-9(2)17-8-11(18(20)21)6-13(17)14(19)16-5-4-12(15)10(3)7-16/h6,8-10,12H,4-5,7,15H2,1-3H3
InChIKeyZOLAMVJHKNLXGW-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.79
Rot. Bonds3

About (4-amino-3-methylpiperidin-1-yl)-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone

(4-amino-3-methylpiperidin-1-yl)-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone (PubChem CID 79873694) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is (4-amino-3-methylpiperidin-1-yl)-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name(4-amino-3-methylpiperidin-1-yl)-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone
PubChem CID79873694
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name(4-amino-3-methylpiperidin-1-yl)-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone
SMILESCC1CN(C(=O)c2cc([N+](=O)[O-])cn2C(C)C)CCC1N
InChIInChI=1S/C14H22N4O3/c1-9(2)17-8-11(18(20)21)6-13(17)14(19)16-5-4-12(15)10(3)7-16/h6,8-10,12H,4-5,7,15H2,1-3H3
InChIKeyZOLAMVJHKNLXGW-UHFFFAOYSA-N
XLogP1.79
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.79
H-Bond Donors ≤ 51
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-hydroxy-4-methylpiperidin-1-yl)-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone
CID 102958849
(4-amino-3-methylpiperidin-1-yl)-(4-chloro-1-propan-2-ylpyrrol-2-yl)methanone
CID 79868416
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone
CID 63263634
(4-amino-3-methylpiperidin-1-yl)-(4-nitrophenyl)methanone;hydrochloride
CID 119592233
(4-hydroxy-3-methylpiperidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 114680315
N-[(1R,2R)-2-aminocyclohexyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 93451475
(1-cyclopropyl-4-nitropyrrol-2-yl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115966105
(3-bromopyrrolidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 80677707
(4-amino-3-methylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
CID 119592495
5-(3-methylpyrrolidine-1-carbonyl)-1-propan-2-ylpyrrole-3-sulfonamide
CID 114612226
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-amino-1-propan-2-ylpyrrol-2-yl)methanone
CID 43644139
4-nitro-1-propan-2-yl-N-pyrrolidin-3-ylpyrrole-2-carboxamide
CID 62378968

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-methylpiperidin-1-yl)-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone?
The IUPAC name of (4-amino-3-methylpiperidin-1-yl)-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone (CID 79873694) is (4-amino-3-methylpiperidin-1-yl)-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone.
What is the SMILES notation for (4-amino-3-methylpiperidin-1-yl)-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone?
The canonical SMILES for (4-amino-3-methylpiperidin-1-yl)-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone is CC1CN(C(=O)c2cc([N+](=O)[O-])cn2C(C)C)CCC1N.
What is the InChIKey of (4-amino-3-methylpiperidin-1-yl)-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone?
The InChIKey is ZOLAMVJHKNLXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-9(2)17-8-11(18(20)21)6-13(17)14(19)16-5-4-12(15)10(3)7-16/h6,8-10,12H,4-5,7,15H2,1-3H3.
What are the key properties of (4-amino-3-methylpiperidin-1-yl)-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone?
(4-amino-3-methylpiperidin-1-yl)-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone has a molecular weight of 294.36 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-methylpiperidin-1-yl)-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone is sourced from PubChem (CID 79873694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).