2-amino-N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide

C30H40N6O2 — CID 68973229

IUPAC2-amino-N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide
SMILESCOc1ccc(N(Cc2cnccc2C)C2CCN(C(C)CCNC(=O)c3c(C)ccnc3N)CC2)cc1
InChIInChI=1S/C30H40N6O2/c1-21-9-14-32-19-24(21)20-36(25-5-7-27(38-4)8-6-25)26-12-17-35(18-13-26)23(3)11-16-34-30(37)28-22(2)10-15-33-29(28)31/h5-10,14-15,19,23,26H,11-13,16-18,20H2,1-4H3,(H2,31,33)(H,34,37)
InChIKeyDPPUPFXTOJLWAR-UHFFFAOYSA-N
MW516.69 g/mol
LogP4.36
Rot. Bonds10

About 2-amino-N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide

2-amino-N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide (PubChem CID 68973229) has the molecular formula C30H40N6O2 and a molecular weight of 516.69 g/mol. Its IUPAC name is 2-amino-N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide
PubChem CID68973229
Molecular FormulaC30H40N6O2
Molecular Weight516.69 g/mol
Exact Mass516.32
IUPAC Name2-amino-N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide
SMILESCOc1ccc(N(Cc2cnccc2C)C2CCN(C(C)CCNC(=O)c3c(C)ccnc3N)CC2)cc1
InChIInChI=1S/C30H40N6O2/c1-21-9-14-32-19-24(21)20-36(25-5-7-27(38-4)8-6-25)26-12-17-35(18-13-26)23(3)11-16-34-30(37)28-22(2)10-15-33-29(28)31/h5-10,14-15,19,23,26H,11-13,16-18,20H2,1-4H3,(H2,31,33)(H,34,37)
InChIKeyDPPUPFXTOJLWAR-UHFFFAOYSA-N
XLogP4.36
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.69
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide 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 2-amino-N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide (CID 68973229) is 2-amino-N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide is COc1ccc(N(Cc2cnccc2C)C2CCN(C(C)CCNC(=O)c3c(C)ccnc3N)CC2)cc1.
What is the InChIKey of 2-amino-N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?
The InChIKey is DPPUPFXTOJLWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O2/c1-21-9-14-32-19-24(21)20-36(25-5-7-27(38-4)8-6-25)26-12-17-35(18-13-26)23(3)11-16-34-30(37)28-22(2)10-15-33-29(28)31/h5-10,14-15,19,23,26H,11-13,16-18,20H2,1-4H3,(H2,31,33)(H,34,37).
What are the key properties of 2-amino-N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?
2-amino-N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide has a molecular weight of 516.69 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide is sourced from PubChem (CID 68973229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).