N-(3,4-dichlorophenyl)-4-[[(3-nitrophenyl)methylamino]methyl]piperidine-1-carboxamide

C20H22Cl2N4O3 — CID 44535910

IUPACN-(3,4-dichlorophenyl)-4-[[(3-nitrophenyl)methylamino]methyl]piperidine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H22Cl2N4O3/c21-18-5-4-16(11-19(18)22)24-20(27)25-8-6-14(7-9-25)12-23-13-15-2-1-3-17(10-15)26(28)29/h1-5,10-11,14,23H,6-9,12-13H2,(H,24,27)
InChIKeySADLAIJZCNTRQA-UHFFFAOYSA-N
MW437.33 g/mol
LogP4.94
Rot. Bonds6

About N-(3,4-dichlorophenyl)-4-[[(3-nitrophenyl)methylamino]methyl]piperidine-1-carboxamide

N-(3,4-dichlorophenyl)-4-[[(3-nitrophenyl)methylamino]methyl]piperidine-1-carboxamide (PubChem CID 44535910) has the molecular formula C20H22Cl2N4O3 and a molecular weight of 437.33 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-4-[[(3-nitrophenyl)methylamino]methyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-4-[[(3-nitrophenyl)methylamino]methyl]piperidine-1-carboxamide
PubChem CID44535910
Molecular FormulaC20H22Cl2N4O3
Molecular Weight437.33 g/mol
Exact Mass436.11
IUPAC NameN-(3,4-dichlorophenyl)-4-[[(3-nitrophenyl)methylamino]methyl]piperidine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H22Cl2N4O3/c21-18-5-4-16(11-19(18)22)24-20(27)25-8-6-14(7-9-25)12-23-13-15-2-1-3-17(10-15)26(28)29/h1-5,10-11,14,23H,6-9,12-13H2,(H,24,27)
InChIKeySADLAIJZCNTRQA-UHFFFAOYSA-N
XLogP4.94
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.33
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine
CID 44533600
N-[(3-nitrophenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine
CID 61207923
N-[(3-nitrophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 119126966
4-cyano-N-(3-nitrophenyl)piperidine-1-carboxamide
CID 60971014
4-(hydroxymethyl)-N-(4-nitrophenyl)piperidine-1-carboxamide
CID 60958056
4-N-(3,4-dichlorophenyl)-1-N-phenylpiperidine-1,4-dicarboxamide
CID 26577149
4-benzyl-N-(3,4-dichlorophenyl)piperazin-4-ium-1-carboxamide
CID 7359826
1-[(3-nitrophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63032292
4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide
CID 62505759
1-(3,4-dichlorophenyl)-3-(3-nitrophenyl)thiourea
CID 2200080
1-[4-[(benzylamino)methyl]piperidin-1-yl]-2-(3,4-dichlorophenoxy)ethanone
CID 138623889
4-(1-benzylpiperidine-4-carbonyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 11576501

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-4-[[(3-nitrophenyl)methylamino]methyl]piperidine-1-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-4-[[(3-nitrophenyl)methylamino]methyl]piperidine-1-carboxamide (CID 44535910) is N-(3,4-dichlorophenyl)-4-[[(3-nitrophenyl)methylamino]methyl]piperidine-1-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-4-[[(3-nitrophenyl)methylamino]methyl]piperidine-1-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-4-[[(3-nitrophenyl)methylamino]methyl]piperidine-1-carboxamide is O=C(Nc1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-(3,4-dichlorophenyl)-4-[[(3-nitrophenyl)methylamino]methyl]piperidine-1-carboxamide?
The InChIKey is SADLAIJZCNTRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N4O3/c21-18-5-4-16(11-19(18)22)24-20(27)25-8-6-14(7-9-25)12-23-13-15-2-1-3-17(10-15)26(28)29/h1-5,10-11,14,23H,6-9,12-13H2,(H,24,27).
What are the key properties of N-(3,4-dichlorophenyl)-4-[[(3-nitrophenyl)methylamino]methyl]piperidine-1-carboxamide?
N-(3,4-dichlorophenyl)-4-[[(3-nitrophenyl)methylamino]methyl]piperidine-1-carboxamide has a molecular weight of 437.33 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-4-[[(3-nitrophenyl)methylamino]methyl]piperidine-1-carboxamide is sourced from PubChem (CID 44535910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).