N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide

C24H31N3O6 — CID 55797624

IUPACN-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
SMILESCOCCOc1ccc(C(C)NC(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1OC
InChIInChI=1S/C24H31N3O6/c1-17(19-8-9-22(23(16-19)32-3)33-15-14-31-2)25-24(28)18-10-12-26(13-11-18)20-6-4-5-7-21(20)27(29)30/h4-9,16-18H,10-15H2,1-3H3,(H,25,28)
InChIKeyPBNVPARQRLBXAM-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.72
Rot. Bonds10

About N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide

N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide (PubChem CID 55797624) has the molecular formula C24H31N3O6 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
PubChem CID55797624
Molecular FormulaC24H31N3O6
Molecular Weight457.53 g/mol
Exact Mass457.22
IUPAC NameN-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
SMILESCOCCOc1ccc(C(C)NC(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1OC
InChIInChI=1S/C24H31N3O6/c1-17(19-8-9-22(23(16-19)32-3)33-15-14-31-2)25-24(28)18-10-12-26(13-11-18)20-6-4-5-7-21(20)27(29)30/h4-9,16-18H,10-15H2,1-3H3,(H,25,28)
InChIKeyPBNVPARQRLBXAM-UHFFFAOYSA-N
XLogP3.72
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 9263355
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 51323771
N-(2-methoxyethyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 27659238
1-(2-nitrophenyl)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide
CID 46600224
methyl (2S)-3-methyl-2-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]butanoate
CID 60618921
N-[(2R)-3-methylbutan-2-yl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 40809904
N-[(1R)-1-(2-chlorophenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 25359789
1-[(2S)-1-methoxypropan-2-yl]-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]thiourea
CID 9160710
4-[1-(3-methoxy-4-propoxyphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672678
N-(6-methylheptan-2-yl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 43000012
N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 26993493
methyl (3S)-3-(4-chlorophenyl)-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]propanoate
CID 27700758

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
The IUPAC name of N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide (CID 55797624) is N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
The canonical SMILES for N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide is COCCOc1ccc(C(C)NC(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1OC.
What is the InChIKey of N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
The InChIKey is PBNVPARQRLBXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6/c1-17(19-8-9-22(23(16-19)32-3)33-15-14-31-2)25-24(28)18-10-12-26(13-11-18)20-6-4-5-7-21(20)27(29)30/h4-9,16-18H,10-15H2,1-3H3,(H,25,28).
What are the key properties of N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 3.72, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 55797624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).