N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2-methyl-4-pyridin-4-ylbenzamide

C36H43N5O2 — CID 68971138

IUPACN-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2-methyl-4-pyridin-4-ylbenzamide
SMILESCOc1ccc(N(Cc2cnccc2C)C2CCN(C(C)CCNC(=O)c3ccc(-c4ccncc4)cc3C)CC2)cc1
InChIInChI=1S/C36H43N5O2/c1-26-11-17-38-24-31(26)25-41(32-6-8-34(43-4)9-7-32)33-15-21-40(22-16-33)28(3)12-20-39-36(42)35-10-5-30(23-27(35)2)29-13-18-37-19-14-29/h5-11,13-14,17-19,23-24,28,33H,12,15-16,20-22,25H2,1-4H3,(H,39,42)
InChIKeyRGDVTNSXYDJXOF-UHFFFAOYSA-N
MW577.77 g/mol
LogP6.45
Rot. Bonds11

About N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2-methyl-4-pyridin-4-ylbenzamide

N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2-methyl-4-pyridin-4-ylbenzamide (PubChem CID 68971138) has the molecular formula C36H43N5O2 and a molecular weight of 577.77 g/mol. Its IUPAC name is N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2-methyl-4-pyridin-4-ylbenzamide.

Molecular Properties

Compound NameN-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2-methyl-4-pyridin-4-ylbenzamide
PubChem CID68971138
Molecular FormulaC36H43N5O2
Molecular Weight577.77 g/mol
Exact Mass577.34
IUPAC NameN-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2-methyl-4-pyridin-4-ylbenzamide
SMILESCOc1ccc(N(Cc2cnccc2C)C2CCN(C(C)CCNC(=O)c3ccc(-c4ccncc4)cc3C)CC2)cc1
InChIInChI=1S/C36H43N5O2/c1-26-11-17-38-24-31(26)25-41(32-6-8-34(43-4)9-7-32)33-15-21-40(22-16-33)28(3)12-20-39-36(42)35-10-5-30(23-27(35)2)29-13-18-37-19-14-29/h5-11,13-14,17-19,23-24,28,33H,12,15-16,20-22,25H2,1-4H3,(H,39,42)
InChIKeyRGDVTNSXYDJXOF-UHFFFAOYSA-N
XLogP6.45
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.77
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2-methylbenzamide
CID 89201570
N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide
CID 44511967
N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethyl-4-(1,3-oxazol-2-yl)benzamide
CID 68969534
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
4-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethyl-1-N-propylbenzene-1,4-dicarboxamide
CID 68970659
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
2-amino-N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide
CID 68973229
6-cyano-N-[(3R)-3-[4-[4-(2-methoxyethoxy)-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
CID 44511871
6-chloro-N-[3-[4-[4-chloro-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
CID 75037930
N-[3-[4-[4-[1-(methoxyamino)ethenyl]-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
CID 91039602
N-[3-[4-[4-acetamido-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide
CID 76611817
6-chloro-N-[(3R)-3-[4-[3,5-difluoro-4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
CID 44512240

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2-methyl-4-pyridin-4-ylbenzamide?
The IUPAC name of N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2-methyl-4-pyridin-4-ylbenzamide (CID 68971138) is N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2-methyl-4-pyridin-4-ylbenzamide.
What is the SMILES notation for N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2-methyl-4-pyridin-4-ylbenzamide?
The canonical SMILES for N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2-methyl-4-pyridin-4-ylbenzamide is COc1ccc(N(Cc2cnccc2C)C2CCN(C(C)CCNC(=O)c3ccc(-c4ccncc4)cc3C)CC2)cc1.
What is the InChIKey of N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2-methyl-4-pyridin-4-ylbenzamide?
The InChIKey is RGDVTNSXYDJXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O2/c1-26-11-17-38-24-31(26)25-41(32-6-8-34(43-4)9-7-32)33-15-21-40(22-16-33)28(3)12-20-39-36(42)35-10-5-30(23-27(35)2)29-13-18-37-19-14-29/h5-11,13-14,17-19,23-24,28,33H,12,15-16,20-22,25H2,1-4H3,(H,39,42).
What are the key properties of N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2-methyl-4-pyridin-4-ylbenzamide?
N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2-methyl-4-pyridin-4-ylbenzamide has a molecular weight of 577.77 g/mol, XLogP of 6.45, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2-methyl-4-pyridin-4-ylbenzamide is sourced from PubChem (CID 68971138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).