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

C17H27ClN4O3 — CID 120911335

IUPAC3-amino-N-[[1-[(4-methyl-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
SMILESCc1ccc(CN2CCCCC2CNC(=O)CCN)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C17H26N4O3.ClH/c1-13-5-6-14(10-16(13)21(23)24)12-20-9-3-2-4-15(20)11-19-17(22)7-8-18;/h5-6,10,15H,2-4,7-9,11-12,18H2,1H3,(H,19,22);1H
InChIKeyGBQXDJGQMJDTGJ-UHFFFAOYSA-N
MW370.88 g/mol
LogP2.14
Rot. Bonds7

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

3-amino-N-[[1-[(4-methyl-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride (PubChem CID 120911335) has the molecular formula C17H27ClN4O3 and a molecular weight of 370.88 g/mol. Its IUPAC name is 3-amino-N-[[1-[(4-methyl-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[[1-[(4-methyl-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
PubChem CID120911335
Molecular FormulaC17H27ClN4O3
Molecular Weight370.88 g/mol
Exact Mass370.18
IUPAC Name3-amino-N-[[1-[(4-methyl-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
SMILESCc1ccc(CN2CCCCC2CNC(=O)CCN)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C17H26N4O3.ClH/c1-13-5-6-14(10-16(13)21(23)24)12-20-9-3-2-4-15(20)11-19-17(22)7-8-18;/h5-6,10,15H,2-4,7-9,11-12,18H2,1H3,(H,19,22);1H
InChIKeyGBQXDJGQMJDTGJ-UHFFFAOYSA-N
XLogP2.14
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 52.14
H-Bond Donors ≤ 52
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-N-[[1-[(4-chloro-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120910957
3-amino-N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120581326
3-amino-N-[[1-[(3,5-dimethylphenyl)methyl]piperidin-2-yl]methyl]propanamide
CID 120581429
3-amino-N-[[1-(naphthalen-2-ylmethyl)piperidin-2-yl]methyl]propanamide
CID 120581409
3-amino-N-[[1-[(3-ethoxyphenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120911453
3-amino-N-[[1-(3-methyl-4-nitrophenyl)sulfonylpiperidin-2-yl]methyl]propanamide
CID 120584617
methyl 4-[[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]methyl]-1H-pyrrole-2-carboxylate
CID 120911626
3-amino-N-[[1-(thiophen-3-ylmethyl)piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120910961
3-amino-N-[[1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-2-yl]methyl]propanamide
CID 120584481
3-amino-N-[[1-[[4-(2-methylpropoxy)phenyl]methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120911055
3-amino-N-[[1-(5-methyl-4-nitrothiophene-2-carbonyl)piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579140
3-amino-N-[[1-[(3-propoxyphenyl)methyl]piperidin-2-yl]methyl]propanamide
CID 120910974

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[1-[(4-methyl-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride?
The IUPAC name of 3-amino-N-[[1-[(4-methyl-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride (CID 120911335) is 3-amino-N-[[1-[(4-methyl-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[[1-[(4-methyl-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[[1-[(4-methyl-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride is Cc1ccc(CN2CCCCC2CNC(=O)CCN)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 3-amino-N-[[1-[(4-methyl-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride?
The InChIKey is GBQXDJGQMJDTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3.ClH/c1-13-5-6-14(10-16(13)21(23)24)12-20-9-3-2-4-15(20)11-19-17(22)7-8-18;/h5-6,10,15H,2-4,7-9,11-12,18H2,1H3,(H,19,22);1H.
What are the key properties of 3-amino-N-[[1-[(4-methyl-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride?
3-amino-N-[[1-[(4-methyl-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride has a molecular weight of 370.88 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[1-[(4-methyl-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride is sourced from PubChem (CID 120911335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).