3-amino-N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride

C17H27ClN4O4 — CID 120581326

IUPAC3-amino-N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
SMILESCOc1ccc(CN2CCCCC2CNC(=O)CCN)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C17H26N4O4.ClH/c1-25-16-6-5-13(10-15(16)21(23)24)12-20-9-3-2-4-14(20)11-19-17(22)7-8-18;/h5-6,10,14H,2-4,7-9,11-12,18H2,1H3,(H,19,22);1H
InChIKeyLBLPTYQXMJJOBK-UHFFFAOYSA-N
MW386.88 g/mol
LogP1.84
Rot. Bonds8

About 3-amino-N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride

3-amino-N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride (PubChem CID 120581326) has the molecular formula C17H27ClN4O4 and a molecular weight of 386.88 g/mol. Its IUPAC name is 3-amino-N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
PubChem CID120581326
Molecular FormulaC17H27ClN4O4
Molecular Weight386.88 g/mol
Exact Mass386.17
IUPAC Name3-amino-N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
SMILESCOc1ccc(CN2CCCCC2CNC(=O)CCN)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C17H26N4O4.ClH/c1-25-16-6-5-13(10-15(16)21(23)24)12-20-9-3-2-4-14(20)11-19-17(22)7-8-18;/h5-6,10,14H,2-4,7-9,11-12,18H2,1H3,(H,19,22);1H
InChIKeyLBLPTYQXMJJOBK-UHFFFAOYSA-N
XLogP1.84
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 51.84
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

3-amino-N-[[1-[(4-methyl-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120911335
3-amino-N-[[1-[(4-chloro-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120910957
[1-[(4-methoxy-3-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116637425
3-amino-N-[[1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-2-yl]methyl]propanamide
CID 120581253
3-amino-N-[[1-[(2,4-dimethoxyphenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120911553
3-amino-N-[[1-(naphthalen-2-ylmethyl)piperidin-2-yl]methyl]propanamide
CID 120581409
methyl 4-[[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]methyl]-1H-pyrrole-2-carboxylate
CID 120911626
3-amino-N-[[1-[(3-ethoxyphenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120911453
3-amino-N-[[1-[(3,5-dimethylphenyl)methyl]piperidin-2-yl]methyl]propanamide
CID 120581429
3-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 62466930
3-amino-N-[[1-[[4-(2-methylpropoxy)phenyl]methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120911055
3-amino-N-[[1-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]piperidin-2-yl]methyl]propanamide
CID 120911120

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride?
The IUPAC name of 3-amino-N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride (CID 120581326) is 3-amino-N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride is COc1ccc(CN2CCCCC2CNC(=O)CCN)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 3-amino-N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride?
The InChIKey is LBLPTYQXMJJOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4.ClH/c1-25-16-6-5-13(10-15(16)21(23)24)12-20-9-3-2-4-14(20)11-19-17(22)7-8-18;/h5-6,10,14H,2-4,7-9,11-12,18H2,1H3,(H,19,22);1H.
What are the key properties of 3-amino-N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride?
3-amino-N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride has a molecular weight of 386.88 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride is sourced from PubChem (CID 120581326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).