N-[1-[(2-chloro-5-nitrophenyl)methyl]piperidin-4-yl]-N-(3-methoxyphenyl)-2-methylpropanamide

C23H28ClN3O4 — CID 42858438

IUPACN-[1-[(2-chloro-5-nitrophenyl)methyl]piperidin-4-yl]-N-(3-methoxyphenyl)-2-methylpropanamide
SMILESCOc1cccc(N(C(=O)C(C)C)C2CCN(Cc3cc([N+](=O)[O-])ccc3Cl)CC2)c1
InChIInChI=1S/C23H28ClN3O4/c1-16(2)23(28)26(19-5-4-6-21(14-19)31-3)18-9-11-25(12-10-18)15-17-13-20(27(29)30)7-8-22(17)24/h4-8,13-14,16,18H,9-12,15H2,1-3H3
InChIKeyBHBHCNKPZQTWFN-UHFFFAOYSA-N
MW445.95 g/mol
LogP4.91
Rot. Bonds7

About N-[1-[(2-chloro-5-nitrophenyl)methyl]piperidin-4-yl]-N-(3-methoxyphenyl)-2-methylpropanamide

N-[1-[(2-chloro-5-nitrophenyl)methyl]piperidin-4-yl]-N-(3-methoxyphenyl)-2-methylpropanamide (PubChem CID 42858438) has the molecular formula C23H28ClN3O4 and a molecular weight of 445.95 g/mol. Its IUPAC name is N-[1-[(2-chloro-5-nitrophenyl)methyl]piperidin-4-yl]-N-(3-methoxyphenyl)-2-methylpropanamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-5-nitrophenyl)methyl]piperidin-4-yl]-N-(3-methoxyphenyl)-2-methylpropanamide
PubChem CID42858438
Molecular FormulaC23H28ClN3O4
Molecular Weight445.95 g/mol
Exact Mass445.18
IUPAC NameN-[1-[(2-chloro-5-nitrophenyl)methyl]piperidin-4-yl]-N-(3-methoxyphenyl)-2-methylpropanamide
SMILESCOc1cccc(N(C(=O)C(C)C)C2CCN(Cc3cc([N+](=O)[O-])ccc3Cl)CC2)c1
InChIInChI=1S/C23H28ClN3O4/c1-16(2)23(28)26(19-5-4-6-21(14-19)31-3)18-9-11-25(12-10-18)15-17-13-20(27(29)30)7-8-22(17)24/h4-8,13-14,16,18H,9-12,15H2,1-3H3
InChIKeyBHBHCNKPZQTWFN-UHFFFAOYSA-N
XLogP4.91
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 54.91
H-Bond Donors ≤ 50
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

N-(3-methoxyphenyl)-2-methyl-N-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]propanamide
CID 42856599
N-(4-fluorophenyl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-2-methylpropanamide
CID 42853264
N-(1-benzylpiperidin-4-yl)-N-(3-methoxyphenyl)-3-methylbutanamide
CID 46047800
N-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-N-(4-fluorophenyl)-2-methylpropanamide
CID 46054319
1-[(2-chloro-5-nitrophenyl)methyl]piperidine
CID 43350269
N-(4-ethylphenyl)-2-methyl-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]propanamide
CID 46052039
4-methoxy-N-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]-N-phenylbenzamide
CID 46158972
N-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]-4-methoxy-N-(3-methoxyphenyl)benzamide
CID 46054990
1-[(2-chloro-5-nitrophenyl)methyl]-4,4-difluoropiperidine
CID 171365172
1-[(2-methoxy-5-nitrophenyl)methyl]-4-(3-methoxyphenyl)piperazine
CID 38124721
N-(3,4-dimethoxyphenyl)-N-[1-(furan-2-ylmethyl)piperidin-4-yl]-2-methylpropanamide
CID 42858172
N-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-N-(3-fluoro-4-methylphenyl)-2-methylpropanamide
CID 42853448

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-5-nitrophenyl)methyl]piperidin-4-yl]-N-(3-methoxyphenyl)-2-methylpropanamide?
The IUPAC name of N-[1-[(2-chloro-5-nitrophenyl)methyl]piperidin-4-yl]-N-(3-methoxyphenyl)-2-methylpropanamide (CID 42858438) is N-[1-[(2-chloro-5-nitrophenyl)methyl]piperidin-4-yl]-N-(3-methoxyphenyl)-2-methylpropanamide.
What is the SMILES notation for N-[1-[(2-chloro-5-nitrophenyl)methyl]piperidin-4-yl]-N-(3-methoxyphenyl)-2-methylpropanamide?
The canonical SMILES for N-[1-[(2-chloro-5-nitrophenyl)methyl]piperidin-4-yl]-N-(3-methoxyphenyl)-2-methylpropanamide is COc1cccc(N(C(=O)C(C)C)C2CCN(Cc3cc([N+](=O)[O-])ccc3Cl)CC2)c1.
What is the InChIKey of N-[1-[(2-chloro-5-nitrophenyl)methyl]piperidin-4-yl]-N-(3-methoxyphenyl)-2-methylpropanamide?
The InChIKey is BHBHCNKPZQTWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O4/c1-16(2)23(28)26(19-5-4-6-21(14-19)31-3)18-9-11-25(12-10-18)15-17-13-20(27(29)30)7-8-22(17)24/h4-8,13-14,16,18H,9-12,15H2,1-3H3.
What are the key properties of N-[1-[(2-chloro-5-nitrophenyl)methyl]piperidin-4-yl]-N-(3-methoxyphenyl)-2-methylpropanamide?
N-[1-[(2-chloro-5-nitrophenyl)methyl]piperidin-4-yl]-N-(3-methoxyphenyl)-2-methylpropanamide has a molecular weight of 445.95 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-5-nitrophenyl)methyl]piperidin-4-yl]-N-(3-methoxyphenyl)-2-methylpropanamide is sourced from PubChem (CID 42858438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).