4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile

C29H37N5O5 — CID 58118167

IUPAC4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile
SMILESCCOc1cc(NC2CCN(C(=O)COC3CCC(Nc4ccc(C#N)c(C)c4)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C29H37N5O5/c1-3-38-28-17-25(8-11-27(28)34(36)37)32-23-12-14-33(15-13-23)29(35)19-39-26-9-6-22(7-10-26)31-24-5-4-21(18-30)20(2)16-24/h4-5,8,11,16-17,22-23,26,31-32H,3,6-7,9-10,12-15,19H2,1-2H3
InChIKeyPCNOUPDTBIKFNV-UHFFFAOYSA-N
MW535.65 g/mol
LogP5.02
Rot. Bonds10

About 4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile

4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile (PubChem CID 58118167) has the molecular formula C29H37N5O5 and a molecular weight of 535.65 g/mol. Its IUPAC name is 4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile
PubChem CID58118167
Molecular FormulaC29H37N5O5
Molecular Weight535.65 g/mol
Exact Mass535.28
IUPAC Name4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile
SMILESCCOc1cc(NC2CCN(C(=O)COC3CCC(Nc4ccc(C#N)c(C)c4)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C29H37N5O5/c1-3-38-28-17-25(8-11-27(28)34(36)37)32-23-12-14-33(15-13-23)29(35)19-39-26-9-6-22(7-10-26)31-24-5-4-21(18-30)20(2)16-24/h4-5,8,11,16-17,22-23,26,31-32H,3,6-7,9-10,12-15,19H2,1-2H3
InChIKeyPCNOUPDTBIKFNV-UHFFFAOYSA-N
XLogP5.02
TPSA129.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile?
The IUPAC name of 4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile (CID 58118167) is 4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile.
What is the SMILES notation for 4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile?
The canonical SMILES for 4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile is CCOc1cc(NC2CCN(C(=O)COC3CCC(Nc4ccc(C#N)c(C)c4)CC3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile?
The InChIKey is PCNOUPDTBIKFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O5/c1-3-38-28-17-25(8-11-27(28)34(36)37)32-23-12-14-33(15-13-23)29(35)19-39-26-9-6-22(7-10-26)31-24-5-4-21(18-30)20(2)16-24/h4-5,8,11,16-17,22-23,26,31-32H,3,6-7,9-10,12-15,19H2,1-2H3.
What are the key properties of 4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile?
4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile has a molecular weight of 535.65 g/mol, XLogP of 5.02, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile is sourced from PubChem (CID 58118167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).