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

C16H24Cl2N4O3 — CID 120910957

IUPAC3-amino-N-[[1-[(4-chloro-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
SMILESCl.NCCC(=O)NCC1CCCCN1Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23ClN4O3.ClH/c17-14-5-4-12(9-15(14)21(23)24)11-20-8-2-1-3-13(20)10-19-16(22)6-7-18;/h4-5,9,13H,1-3,6-8,10-11,18H2,(H,19,22);1H
InChIKeyNLNIGKZWDHBKMD-UHFFFAOYSA-N
MW391.30 g/mol
LogP2.49
Rot. Bonds7

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

3-amino-N-[[1-[(4-chloro-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride (PubChem CID 120910957) has the molecular formula C16H24Cl2N4O3 and a molecular weight of 391.30 g/mol. Its IUPAC name is 3-amino-N-[[1-[(4-chloro-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[[1-[(4-chloro-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
PubChem CID120910957
Molecular FormulaC16H24Cl2N4O3
Molecular Weight391.30 g/mol
Exact Mass390.12
IUPAC Name3-amino-N-[[1-[(4-chloro-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
SMILESCl.NCCC(=O)NCC1CCCCN1Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23ClN4O3.ClH/c17-14-5-4-12(9-15(14)21(23)24)11-20-8-2-1-3-13(20)10-19-16(22)6-7-18;/h4-5,9,13H,1-3,6-8,10-11,18H2,(H,19,22);1H
InChIKeyNLNIGKZWDHBKMD-UHFFFAOYSA-N
XLogP2.49
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 52.49
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'}

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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-methoxy-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120581326
[1-[(4-chloro-3-nitrophenyl)methyl]piperidin-2-yl]methanol
CID 61406447
[1-[(4-chloro-3-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116634418
[1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine
CID 113335455
3-amino-N-[[1-(naphthalen-2-ylmethyl)piperidin-2-yl]methyl]propanamide
CID 120581409
3-amino-N-[[1-[(3,5-dimethylphenyl)methyl]piperidin-2-yl]methyl]propanamide
CID 120581429
3-amino-N-[[1-(thiophen-3-ylmethyl)piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120910961
3-amino-N-[[1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidin-2-yl]methyl]propanamide
CID 120911164
3-amino-N-[[1-[[4-(2-methylpropoxy)phenyl]methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120911055
3-amino-N-[[1-[(3-ethoxyphenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120911453
3-amino-N-[[1-[[4-(2,2-difluoroethoxy)phenyl]methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120911201

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[1-[(4-chloro-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride?
The IUPAC name of 3-amino-N-[[1-[(4-chloro-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride (CID 120910957) is 3-amino-N-[[1-[(4-chloro-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[[1-[(4-chloro-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[[1-[(4-chloro-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride is Cl.NCCC(=O)NCC1CCCCN1Cc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3-amino-N-[[1-[(4-chloro-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride?
The InChIKey is NLNIGKZWDHBKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4O3.ClH/c17-14-5-4-12(9-15(14)21(23)24)11-20-8-2-1-3-13(20)10-19-16(22)6-7-18;/h4-5,9,13H,1-3,6-8,10-11,18H2,(H,19,22);1H.
What are the key properties of 3-amino-N-[[1-[(4-chloro-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride?
3-amino-N-[[1-[(4-chloro-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride has a molecular weight of 391.30 g/mol, XLogP of 2.49, 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-chloro-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride is sourced from PubChem (CID 120910957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).