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

C35H47N5O3 — CID 68971738

IUPAC1-N-ethyl-4-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethylbenzene-1,4-dicarboxamide
SMILESCCNC(=O)c1c(C)cc(C(=O)NCC[C@@H](C)N2CCC(N(Cc3cnccc3C)c3ccc(OC)cc3)CC2)cc1C
InChIInChI=1S/C35H47N5O3/c1-7-37-35(42)33-25(3)20-28(21-26(33)4)34(41)38-17-13-27(5)39-18-14-31(15-19-39)40(23-29-22-36-16-12-24(29)2)30-8-10-32(43-6)11-9-30/h8-12,16,20-22,27,31H,7,13-15,17-19,23H2,1-6H3,(H,37,42)(H,38,41)/t27-/m1/s1
InChIKeyXIIHRBWEFAATKC-HHHXNRCGSA-N
MW585.79 g/mol
LogP5.44
Rot. Bonds12

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

1-N-ethyl-4-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethylbenzene-1,4-dicarboxamide (PubChem CID 68971738) has the molecular formula C35H47N5O3 and a molecular weight of 585.79 g/mol. Its IUPAC name is 1-N-ethyl-4-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethylbenzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-ethyl-4-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethylbenzene-1,4-dicarboxamide
PubChem CID68971738
Molecular FormulaC35H47N5O3
Molecular Weight585.79 g/mol
Exact Mass585.37
IUPAC Name1-N-ethyl-4-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethylbenzene-1,4-dicarboxamide
SMILESCCNC(=O)c1c(C)cc(C(=O)NCC[C@@H](C)N2CCC(N(Cc3cnccc3C)c3ccc(OC)cc3)CC2)cc1C
InChIInChI=1S/C35H47N5O3/c1-7-37-35(42)33-25(3)20-28(21-26(33)4)34(41)38-17-13-27(5)39-18-14-31(15-19-39)40(23-29-22-36-16-12-24(29)2)30-8-10-32(43-6)11-9-30/h8-12,16,20-22,27,31H,7,13-15,17-19,23H2,1-6H3,(H,37,42)(H,38,41)/t27-/m1/s1
InChIKeyXIIHRBWEFAATKC-HHHXNRCGSA-N
XLogP5.44
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.79
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-4-N-[(3R)-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 1-N-ethyl-4-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethylbenzene-1,4-dicarboxamide (CID 68971738) is 1-N-ethyl-4-N-[(3R)-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 1-N-ethyl-4-N-[(3R)-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 1-N-ethyl-4-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethylbenzene-1,4-dicarboxamide is CCNC(=O)c1c(C)cc(C(=O)NCC[C@@H](C)N2CCC(N(Cc3cnccc3C)c3ccc(OC)cc3)CC2)cc1C.
What is the InChIKey of 1-N-ethyl-4-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethylbenzene-1,4-dicarboxamide?
The InChIKey is XIIHRBWEFAATKC-HHHXNRCGSA-N. The full InChI is InChI=1S/C35H47N5O3/c1-7-37-35(42)33-25(3)20-28(21-26(33)4)34(41)38-17-13-27(5)39-18-14-31(15-19-39)40(23-29-22-36-16-12-24(29)2)30-8-10-32(43-6)11-9-30/h8-12,16,20-22,27,31H,7,13-15,17-19,23H2,1-6H3,(H,37,42)(H,38,41)/t27-/m1/s1.
What are the key properties of 1-N-ethyl-4-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethylbenzene-1,4-dicarboxamide?
1-N-ethyl-4-N-[(3R)-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 585.79 g/mol, XLogP of 5.44, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-4-N-[(3R)-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 68971738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).