N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide

C21H24ClN3O4 — CID 55417784

IUPACN-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide
SMILESCOc1ccc(Cl)cc1CN(C)C(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C21H24ClN3O4/c1-23(14-15-12-16(22)6-9-20(15)29-2)21(26)18-13-17(25(27)28)7-8-19(18)24-10-4-3-5-11-24/h6-9,12-13H,3-5,10-11,14H2,1-2H3
InChIKeyBEJUQTCHQIKBAG-UHFFFAOYSA-N
MW417.89 g/mol
LogP4.52
Rot. Bonds6

About N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide

N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide (PubChem CID 55417784) has the molecular formula C21H24ClN3O4 and a molecular weight of 417.89 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide
PubChem CID55417784
Molecular FormulaC21H24ClN3O4
Molecular Weight417.89 g/mol
Exact Mass417.15
IUPAC NameN-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide
SMILESCOc1ccc(Cl)cc1CN(C)C(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C21H24ClN3O4/c1-23(14-15-12-16(22)6-9-20(15)29-2)21(26)18-13-17(25(27)28)7-8-19(18)24-10-4-3-5-11-24/h6-9,12-13H,3-5,10-11,14H2,1-2H3
InChIKeyBEJUQTCHQIKBAG-UHFFFAOYSA-N
XLogP4.52
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

N-[(5-chloro-2-methoxyphenyl)methyl]-2-(dimethylamino)-N-methyl-5-nitrobenzamide
CID 33163705
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3,5-dinitrobenzamide
CID 26726400
N-(furan-2-ylmethyl)-N-methyl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 31365525
N-[(3-cyanophenyl)methyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide
CID 32590427
N-[(3-chlorophenyl)methyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide
CID 18080018
N,N-diethyl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 102603226
N-[(2-fluorophenyl)methyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide
CID 30253381
N-[(2-chloro-5-nitrophenyl)methyl]-2,4,5-trimethoxy-N-methylbenzamide
CID 71901006
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-2-piperidin-1-ylsulfonylbenzamide
CID 55417929
4-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitrobenzamide
CID 41283301
(4-methoxyphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 2915911
N-[(5-chloro-2-methoxyphenyl)methyl]-N,5-dimethyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 32762554

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide?
The IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide (CID 55417784) is N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide?
The canonical SMILES for N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide is COc1ccc(Cl)cc1CN(C)C(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1.
What is the InChIKey of N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide?
The InChIKey is BEJUQTCHQIKBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4/c1-23(14-15-12-16(22)6-9-20(15)29-2)21(26)18-13-17(25(27)28)7-8-19(18)24-10-4-3-5-11-24/h6-9,12-13H,3-5,10-11,14H2,1-2H3.
What are the key properties of N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide?
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide has a molecular weight of 417.89 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 55417784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).