N-[[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide

C18H25ClN4O3 — CID 120843107

IUPACN-[[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCC1CCCN(Cc2ccc([N+](=O)[O-])c(Cl)c2)C1)C1CCCN1
InChIInChI=1S/C18H25ClN4O3/c19-15-9-13(5-6-17(15)23(25)26)11-22-8-2-3-14(12-22)10-21-18(24)16-4-1-7-20-16/h5-6,9,14,16,20H,1-4,7-8,10-12H2,(H,21,24)
InChIKeyUAUMBJFSTAMYRE-UHFFFAOYSA-N
MW380.88 g/mol
LogP2.33
Rot. Bonds6

About N-[[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide

N-[[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 120843107) has the molecular formula C18H25ClN4O3 and a molecular weight of 380.88 g/mol. Its IUPAC name is N-[[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID120843107
Molecular FormulaC18H25ClN4O3
Molecular Weight380.88 g/mol
Exact Mass380.16
IUPAC NameN-[[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCC1CCCN(Cc2ccc([N+](=O)[O-])c(Cl)c2)C1)C1CCCN1
InChIInChI=1S/C18H25ClN4O3/c19-15-9-13(5-6-17(15)23(25)26)11-22-8-2-3-14(12-22)10-21-18(24)16-4-1-7-20-16/h5-6,9,14,16,20H,1-4,7-8,10-12H2,(H,21,24)
InChIKeyUAUMBJFSTAMYRE-UHFFFAOYSA-N
XLogP2.33
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 52.33
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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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide (CID 120843107) is N-[[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide is O=C(NCC1CCCN(Cc2ccc([N+](=O)[O-])c(Cl)c2)C1)C1CCCN1.
What is the InChIKey of N-[[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is UAUMBJFSTAMYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O3/c19-15-9-13(5-6-17(15)23(25)26)11-22-8-2-3-14(12-22)10-21-18(24)16-4-1-7-20-16/h5-6,9,14,16,20H,1-4,7-8,10-12H2,(H,21,24).
What are the key properties of N-[[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide?
N-[[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 380.88 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 120843107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).