2-[4-(4-methoxy-2-nitroanilino)piperidin-1-yl]acetonitrile

C14H18N4O3 — CID 63625912

IUPAC2-[4-(4-methoxy-2-nitroanilino)piperidin-1-yl]acetonitrile
SMILESCOc1ccc(NC2CCN(CC#N)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N4O3/c1-21-12-2-3-13(14(10-12)18(19)20)16-11-4-7-17(8-5-11)9-6-15/h2-3,10-11,16H,4-5,7-9H2,1H3
InChIKeyOHAAVIUUKJYWEN-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.00
Rot. Bonds5

About 2-[4-(4-methoxy-2-nitroanilino)piperidin-1-yl]acetonitrile

2-[4-(4-methoxy-2-nitroanilino)piperidin-1-yl]acetonitrile (PubChem CID 63625912) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-[4-(4-methoxy-2-nitroanilino)piperidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-methoxy-2-nitroanilino)piperidin-1-yl]acetonitrile
PubChem CID63625912
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name2-[4-(4-methoxy-2-nitroanilino)piperidin-1-yl]acetonitrile
SMILESCOc1ccc(NC2CCN(CC#N)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N4O3/c1-21-12-2-3-13(14(10-12)18(19)20)16-11-4-7-17(8-5-11)9-6-15/h2-3,10-11,16H,4-5,7-9H2,1H3
InChIKeyOHAAVIUUKJYWEN-UHFFFAOYSA-N
XLogP2.00
TPSA91.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', '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-(4-ethoxy-2-nitrophenyl)-1-methylpiperidin-4-amine
CID 60780977
2-[4-(2-chloro-4-nitroanilino)piperidin-1-yl]acetonitrile
CID 63625562
4-(4-methoxy-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 60808258
N-(4-methoxy-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 61230837
3-nitro-4-[(1-prop-2-ynylpiperidin-4-yl)amino]phenol
CID 43792219
N-(4-methoxy-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43081409
1-ethyl-N-(4-iodo-2-nitrophenyl)piperidin-4-amine
CID 60970857
N-(2,6-dimethylcyclohexyl)-4-methoxy-2-nitroaniline
CID 43717852
4-[(1-benzylpiperidin-4-yl)amino]-3-nitrobenzonitrile
CID 16558687
N-(4-bromo-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 43225000
N-[1-(cyanomethyl)piperidin-4-yl]-2-hydroxy-5-methoxybenzamide
CID 63626426
1-(3,5-dimethoxyphenyl)-N-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 133357093

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxy-2-nitroanilino)piperidin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(4-methoxy-2-nitroanilino)piperidin-1-yl]acetonitrile (CID 63625912) is 2-[4-(4-methoxy-2-nitroanilino)piperidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(4-methoxy-2-nitroanilino)piperidin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(4-methoxy-2-nitroanilino)piperidin-1-yl]acetonitrile is COc1ccc(NC2CCN(CC#N)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(4-methoxy-2-nitroanilino)piperidin-1-yl]acetonitrile?
The InChIKey is OHAAVIUUKJYWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-21-12-2-3-13(14(10-12)18(19)20)16-11-4-7-17(8-5-11)9-6-15/h2-3,10-11,16H,4-5,7-9H2,1H3.
What are the key properties of 2-[4-(4-methoxy-2-nitroanilino)piperidin-1-yl]acetonitrile?
2-[4-(4-methoxy-2-nitroanilino)piperidin-1-yl]acetonitrile has a molecular weight of 290.32 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxy-2-nitroanilino)piperidin-1-yl]acetonitrile is sourced from PubChem (CID 63625912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).