[3-(aminomethyl)pyrrolidin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone;hydrochloride

C16H24ClN3O6 — CID 119484805

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone;hydrochloride
SMILESCOCCOc1cc([N+](=O)[O-])c(C(=O)N2CCC(CN)C2)cc1OC.Cl
InChIInChI=1S/C16H23N3O6.ClH/c1-23-5-6-25-15-8-13(19(21)22)12(7-14(15)24-2)16(20)18-4-3-11(9-17)10-18;/h7-8,11H,3-6,9-10,17H2,1-2H3;1H
InChIKeyOYHDGKUMVHJTIK-UHFFFAOYSA-N
MW389.84 g/mol
LogP1.47
Rot. Bonds8

About [3-(aminomethyl)pyrrolidin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone;hydrochloride

[3-(aminomethyl)pyrrolidin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone;hydrochloride (PubChem CID 119484805) has the molecular formula C16H24ClN3O6 and a molecular weight of 389.84 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone;hydrochloride
PubChem CID119484805
Molecular FormulaC16H24ClN3O6
Molecular Weight389.84 g/mol
Exact Mass389.14
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone;hydrochloride
SMILESCOCCOc1cc([N+](=O)[O-])c(C(=O)N2CCC(CN)C2)cc1OC.Cl
InChIInChI=1S/C16H23N3O6.ClH/c1-23-5-6-25-15-8-13(19(21)22)12(7-14(15)24-2)16(20)18-4-3-11(9-17)10-18;/h7-8,11H,3-6,9-10,17H2,1-2H3;1H
InChIKeyOYHDGKUMVHJTIK-UHFFFAOYSA-N
XLogP1.47
TPSA117.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

[(3R)-3-aminopyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
CID 119412224
ethyl 4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazine-1-carboxylate
CID 24658823
[3-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone;hydrochloride
CID 119485177
[3-(2-aminoethyl)piperidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 120727774
(4-amino-3-methylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
CID 119592495
(3R)-1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]-N-phenylpiperidine-3-carboxamide
CID 34326003
[3-(aminomethyl)pyrrolidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 62062492
(4-ethoxy-5-methoxy-2-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543922
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
CID 9489998
1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide
CID 32978677
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 119638114
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone
CID 24563248

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone;hydrochloride?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone;hydrochloride (CID 119484805) is [3-(aminomethyl)pyrrolidin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone;hydrochloride.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone;hydrochloride?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone;hydrochloride is COCCOc1cc([N+](=O)[O-])c(C(=O)N2CCC(CN)C2)cc1OC.Cl.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone;hydrochloride?
The InChIKey is OYHDGKUMVHJTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O6.ClH/c1-23-5-6-25-15-8-13(19(21)22)12(7-14(15)24-2)16(20)18-4-3-11(9-17)10-18;/h7-8,11H,3-6,9-10,17H2,1-2H3;1H.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone;hydrochloride?
[3-(aminomethyl)pyrrolidin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone;hydrochloride has a molecular weight of 389.84 g/mol, XLogP of 1.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone;hydrochloride is sourced from PubChem (CID 119484805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).