2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide

C16H24N4O4 — CID 120771478

IUPAC2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
SMILESCOc1ccc(NC(=O)C(C)N2CCC(C)(CN)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H24N4O4/c1-11(19-7-6-16(2,9-17)10-19)15(21)18-13-5-4-12(24-3)8-14(13)20(22)23/h4-5,8,11H,6-7,9-10,17H2,1-3H3,(H,18,21)
InChIKeyCCUNTIDUYMCFLT-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.60
Rot. Bonds6

About 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide

2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide (PubChem CID 120771478) has the molecular formula C16H24N4O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
PubChem CID120771478
Molecular FormulaC16H24N4O4
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Name2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
SMILESCOc1ccc(NC(=O)C(C)N2CCC(C)(CN)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H24N4O4/c1-11(19-7-6-16(2,9-17)10-19)15(21)18-13-5-4-12(24-3)8-14(13)20(22)23/h4-5,8,11H,6-7,9-10,17H2,1-3H3,(H,18,21)
InChIKeyCCUNTIDUYMCFLT-UHFFFAOYSA-N
XLogP1.60
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.60
H-Bond Donors ≤ 52
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

2-(azepan-1-yl)-N-(4-methoxy-2-nitrophenyl)propanamide
CID 46630887
(2S)-N-(4-methoxy-2-nitrophenyl)-2-morpholin-4-ylpropanamide
CID 9275818
(2R)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxy-2-nitrophenyl)propanamide
CID 40741134
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(2-propan-2-ylphenyl)propanamide;hydrochloride
CID 120771900
N-(2-amino-4-methoxyphenyl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)propanamide
CID 103355441
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide;hydrochloride
CID 120773515
2-amino-N-(4-methoxy-2-nitrophenyl)-4-methylpentanamide
CID 43708269
2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 87019587
N-(4-methoxy-2-nitrophenyl)-2-(methylamino)propanamide
CID 60676291
N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxy-2-nitroaniline
CID 103989943
N-(4-methoxy-2-nitrophenyl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanamide
CID 42948093
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(2,6-diethylphenyl)propanamide
CID 120771521

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide?
The IUPAC name of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide (CID 120771478) is 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide.
What is the SMILES notation for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide?
The canonical SMILES for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide is COc1ccc(NC(=O)C(C)N2CCC(C)(CN)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide?
The InChIKey is CCUNTIDUYMCFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4/c1-11(19-7-6-16(2,9-17)10-19)15(21)18-13-5-4-12(24-3)8-14(13)20(22)23/h4-5,8,11H,6-7,9-10,17H2,1-3H3,(H,18,21).
What are the key properties of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide?
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide has a molecular weight of 336.39 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide is sourced from PubChem (CID 120771478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).