[4-(methylaminomethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride

C18H27ClN4O3 — CID 119543965

IUPAC[4-(methylaminomethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride
SMILESCNCC1CCN(C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC1.Cl
InChIInChI=1S/C18H26N4O3.ClH/c1-19-13-14-6-10-21(11-7-14)18(23)15-4-5-16(17(12-15)22(24)25)20-8-2-3-9-20;/h4-5,12,14,19H,2-3,6-11,13H2,1H3;1H
InChIKeyVMHYZKMIQURKSO-UHFFFAOYSA-N
MW382.89 g/mol
LogP2.69
Rot. Bonds5

About [4-(methylaminomethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride

[4-(methylaminomethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride (PubChem CID 119543965) has the molecular formula C18H27ClN4O3 and a molecular weight of 382.89 g/mol. Its IUPAC name is [4-(methylaminomethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(methylaminomethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride
PubChem CID119543965
Molecular FormulaC18H27ClN4O3
Molecular Weight382.89 g/mol
Exact Mass382.18
IUPAC Name[4-(methylaminomethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride
SMILESCNCC1CCN(C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC1.Cl
InChIInChI=1S/C18H26N4O3.ClH/c1-19-13-14-6-10-21(11-7-14)18(23)15-4-5-16(17(12-15)22(24)25)20-8-2-3-9-20;/h4-5,12,14,19H,2-3,6-11,13H2,1H3;1H
InChIKeyVMHYZKMIQURKSO-UHFFFAOYSA-N
XLogP2.69
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 52.69
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-(methylaminomethyl)pyrrolidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride
CID 119539629
[4-(methylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119545564
1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
CID 4845441
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 111429772
3-cyclopentyl-1-[4-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]propan-1-one
CID 30832943
[(3S)-3-(hydroxymethyl)piperidin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 39950144
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581
[4-(ethylaminomethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119646891
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 119636296
1-[1-(4-methoxy-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 63249355
(4-ethyl-3-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398471
[4-(cyclopropylamino)-3-nitrophenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119539671

Frequently Asked Questions

What is the IUPAC name of [4-(methylaminomethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride?
The IUPAC name of [4-(methylaminomethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride (CID 119543965) is [4-(methylaminomethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride.
What is the SMILES notation for [4-(methylaminomethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride?
The canonical SMILES for [4-(methylaminomethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride is CNCC1CCN(C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC1.Cl.
What is the InChIKey of [4-(methylaminomethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride?
The InChIKey is VMHYZKMIQURKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3.ClH/c1-19-13-14-6-10-21(11-7-14)18(23)15-4-5-16(17(12-15)22(24)25)20-8-2-3-9-20;/h4-5,12,14,19H,2-3,6-11,13H2,1H3;1H.
What are the key properties of [4-(methylaminomethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride?
[4-(methylaminomethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride has a molecular weight of 382.89 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylaminomethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride is sourced from PubChem (CID 119543965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).