[4-(ethylaminomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride

C13H21ClN4O3 — CID 119644172

IUPAC[4-(ethylaminomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride
SMILESCCNCC1CCN(C(=O)c2cc([N+](=O)[O-])c[nH]2)CC1.Cl
InChIInChI=1S/C13H20N4O3.ClH/c1-2-14-8-10-3-5-16(6-4-10)13(18)12-7-11(9-15-12)17(19)20;/h7,9-10,14-15H,2-6,8H2,1H3;1H
InChIKeyHIIAWDCYQJSHFQ-UHFFFAOYSA-N
MW316.79 g/mol
LogP1.81
Rot. Bonds5

About [4-(ethylaminomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride

[4-(ethylaminomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride (PubChem CID 119644172) has the molecular formula C13H21ClN4O3 and a molecular weight of 316.79 g/mol. Its IUPAC name is [4-(ethylaminomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(ethylaminomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride
PubChem CID119644172
Molecular FormulaC13H21ClN4O3
Molecular Weight316.79 g/mol
Exact Mass316.13
IUPAC Name[4-(ethylaminomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride
SMILESCCNCC1CCN(C(=O)c2cc([N+](=O)[O-])c[nH]2)CC1.Cl
InChIInChI=1S/C13H20N4O3.ClH/c1-2-14-8-10-3-5-16(6-4-10)13(18)12-7-11(9-15-12)17(19)20;/h7,9-10,14-15H,2-6,8H2,1H3;1H
InChIKeyHIIAWDCYQJSHFQ-UHFFFAOYSA-N
XLogP1.81
TPSA91.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[1-(4-nitro-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetic acid
CID 79615664
[4-(ethylaminomethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride
CID 119648091
[4-(1-aminoethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride
CID 119516709
[4-(ethylaminomethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119646891
methyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate
CID 78919737
methyl 2-[4-(4-nitro-1H-pyrrole-2-carbonyl)morpholin-2-yl]acetate
CID 79765325
[3-(bromomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone
CID 80661294
(4-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259688
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone;hydrochloride
CID 119646970
(3-chloropiperidin-1-yl)-(4-nitro-1H-pyrrol-2-yl)methanone
CID 55185703
[4-(ethylaminomethyl)piperidin-1-yl]-(1H-pyrazol-5-yl)methanone;hydrochloride
CID 119645537
[4-(methylaminomethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone;hydrochloride
CID 119544028

Frequently Asked Questions

What is the IUPAC name of [4-(ethylaminomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride?
The IUPAC name of [4-(ethylaminomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride (CID 119644172) is [4-(ethylaminomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride.
What is the SMILES notation for [4-(ethylaminomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride?
The canonical SMILES for [4-(ethylaminomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride is CCNCC1CCN(C(=O)c2cc([N+](=O)[O-])c[nH]2)CC1.Cl.
What is the InChIKey of [4-(ethylaminomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride?
The InChIKey is HIIAWDCYQJSHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3.ClH/c1-2-14-8-10-3-5-16(6-4-10)13(18)12-7-11(9-15-12)17(19)20;/h7,9-10,14-15H,2-6,8H2,1H3;1H.
What are the key properties of [4-(ethylaminomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride?
[4-(ethylaminomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride has a molecular weight of 316.79 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethylaminomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride is sourced from PubChem (CID 119644172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).