4-[3-[[1-[[4-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]amino]-4-nitrophenoxy]-3,5-dimethylbenzonitrile

C28H30N4O4 — CID 73053920

IUPAC4-[3-[[1-[[4-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]amino]-4-nitrophenoxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1ccc([N+](=O)[O-])c(NC2CCN(Cc3ccc(CO)cc3)CC2)c1
InChIInChI=1S/C28H30N4O4/c1-19-13-23(16-29)14-20(2)28(19)36-25-7-8-27(32(34)35)26(15-25)30-24-9-11-31(12-10-24)17-21-3-5-22(18-33)6-4-21/h3-8,13-15,24,30,33H,9-12,17-18H2,1-2H3
InChIKeyPWQPPGMVADMVKR-UHFFFAOYSA-N
MW486.57 g/mol
LogP5.44
Rot. Bonds8

About 4-[3-[[1-[[4-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]amino]-4-nitrophenoxy]-3,5-dimethylbenzonitrile

4-[3-[[1-[[4-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]amino]-4-nitrophenoxy]-3,5-dimethylbenzonitrile (PubChem CID 73053920) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is 4-[3-[[1-[[4-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]amino]-4-nitrophenoxy]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[3-[[1-[[4-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]amino]-4-nitrophenoxy]-3,5-dimethylbenzonitrile
PubChem CID73053920
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Name4-[3-[[1-[[4-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]amino]-4-nitrophenoxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1ccc([N+](=O)[O-])c(NC2CCN(Cc3ccc(CO)cc3)CC2)c1
InChIInChI=1S/C28H30N4O4/c1-19-13-23(16-29)14-20(2)28(19)36-25-7-8-27(32(34)35)26(15-25)30-24-9-11-31(12-10-24)17-21-3-5-22(18-33)6-4-21/h3-8,13-15,24,30,33H,9-12,17-18H2,1-2H3
InChIKeyPWQPPGMVADMVKR-UHFFFAOYSA-N
XLogP5.44
TPSA111.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[3-[[1-[[4-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]amino]-4-nitrophenoxy]-3,5-dimethylbenzonitrile with MolForge

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Related Compounds

1-benzyl-N-[2-nitro-5-(2,4,6-trimethylphenoxy)phenyl]piperidin-4-amine
CID 73053916
4-[(1-benzylpiperidin-4-yl)amino]-3-nitrobenzonitrile
CID 16558687
4-[[2-chloro-6-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile
CID 134139054
4-[[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzoic acid
CID 67339924
4-[[4-[4-(cyclopropylamino)-3-nitrobenzoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 41388340
2-[4-(4-methoxy-2-nitroanilino)piperidin-1-yl]acetonitrile
CID 63625912
[3-[[1-(2-methylpropylsulfonyl)piperidin-4-yl]amino]-4-nitrophenyl]methanol
CID 133438835
1-[4-[5-(hydroxymethyl)-2-nitroanilino]cyclohexyl]pyrrolidine-2,5-dione
CID 133438610
4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]azepan-1-yl]methyl]benzamide
CID 155523232
N-(4,5-dimethyl-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 62098256
N-(5-fluoro-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 62375924
1-[(3,4-difluorophenyl)methyl]-N-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 133359874

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-[[4-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]amino]-4-nitrophenoxy]-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[3-[[1-[[4-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]amino]-4-nitrophenoxy]-3,5-dimethylbenzonitrile (CID 73053920) is 4-[3-[[1-[[4-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]amino]-4-nitrophenoxy]-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[3-[[1-[[4-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]amino]-4-nitrophenoxy]-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[3-[[1-[[4-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]amino]-4-nitrophenoxy]-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1ccc([N+](=O)[O-])c(NC2CCN(Cc3ccc(CO)cc3)CC2)c1.
What is the InChIKey of 4-[3-[[1-[[4-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]amino]-4-nitrophenoxy]-3,5-dimethylbenzonitrile?
The InChIKey is PWQPPGMVADMVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-19-13-23(16-29)14-20(2)28(19)36-25-7-8-27(32(34)35)26(15-25)30-24-9-11-31(12-10-24)17-21-3-5-22(18-33)6-4-21/h3-8,13-15,24,30,33H,9-12,17-18H2,1-2H3.
What are the key properties of 4-[3-[[1-[[4-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]amino]-4-nitrophenoxy]-3,5-dimethylbenzonitrile?
4-[3-[[1-[[4-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]amino]-4-nitrophenoxy]-3,5-dimethylbenzonitrile has a molecular weight of 486.57 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[1-[[4-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]amino]-4-nitrophenoxy]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 73053920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).