4-N-methoxy-1-N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethylbenzene-1,4-dicarboxamide

C34H45N5O4 — CID 76611835

IUPAC4-N-methoxy-1-N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethylbenzene-1,4-dicarboxamide
SMILESCONC(=O)c1cc(C)c(C(=O)NCCC(C)N2CCC(N(Cc3cnccc3C)c3ccc(OC)cc3)CC2)c(C)c1
InChIInChI=1S/C34H45N5O4/c1-23-11-15-35-21-28(23)22-39(29-7-9-31(42-5)10-8-29)30-13-17-38(18-14-30)26(4)12-16-36-34(41)32-24(2)19-27(20-25(32)3)33(40)37-43-6/h7-11,15,19-21,26,30H,12-14,16-18,22H2,1-6H3,(H,36,41)(H,37,40)
InChIKeyHGIRMYVVCRKUCP-UHFFFAOYSA-N
MW587.77 g/mol
LogP4.99
Rot. Bonds12

About 4-N-methoxy-1-N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethylbenzene-1,4-dicarboxamide

4-N-methoxy-1-N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethylbenzene-1,4-dicarboxamide (PubChem CID 76611835) has the molecular formula C34H45N5O4 and a molecular weight of 587.77 g/mol. Its IUPAC name is 4-N-methoxy-1-N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethylbenzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-methoxy-1-N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethylbenzene-1,4-dicarboxamide
PubChem CID76611835
Molecular FormulaC34H45N5O4
Molecular Weight587.77 g/mol
Exact Mass587.35
IUPAC Name4-N-methoxy-1-N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethylbenzene-1,4-dicarboxamide
SMILESCONC(=O)c1cc(C)c(C(=O)NCCC(C)N2CCC(N(Cc3cnccc3C)c3ccc(OC)cc3)CC2)c(C)c1
InChIInChI=1S/C34H45N5O4/c1-23-11-15-35-21-28(23)22-39(29-7-9-31(42-5)10-8-29)30-13-17-38(18-14-30)26(4)12-16-36-34(41)32-24(2)19-27(20-25(32)3)33(40)37-43-6/h7-11,15,19-21,26,30H,12-14,16-18,22H2,1-6H3,(H,36,41)(H,37,40)
InChIKeyHGIRMYVVCRKUCP-UHFFFAOYSA-N
XLogP4.99
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.77
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-N-methoxy-1-N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethylbenzene-1,4-dicarboxamide?
The IUPAC name of 4-N-methoxy-1-N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethylbenzene-1,4-dicarboxamide (CID 76611835) is 4-N-methoxy-1-N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethylbenzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-methoxy-1-N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethylbenzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-methoxy-1-N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethylbenzene-1,4-dicarboxamide is CONC(=O)c1cc(C)c(C(=O)NCCC(C)N2CCC(N(Cc3cnccc3C)c3ccc(OC)cc3)CC2)c(C)c1.
What is the InChIKey of 4-N-methoxy-1-N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethylbenzene-1,4-dicarboxamide?
The InChIKey is HGIRMYVVCRKUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N5O4/c1-23-11-15-35-21-28(23)22-39(29-7-9-31(42-5)10-8-29)30-13-17-38(18-14-30)26(4)12-16-36-34(41)32-24(2)19-27(20-25(32)3)33(40)37-43-6/h7-11,15,19-21,26,30H,12-14,16-18,22H2,1-6H3,(H,36,41)(H,37,40).
What are the key properties of 4-N-methoxy-1-N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethylbenzene-1,4-dicarboxamide?
4-N-methoxy-1-N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethylbenzene-1,4-dicarboxamide has a molecular weight of 587.77 g/mol, XLogP of 4.99, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methoxy-1-N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethylbenzene-1,4-dicarboxamide is sourced from PubChem (CID 76611835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).