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

C35H43N5O3 — CID 68969534

About 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

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 (PubChem CID 68969534) has the molecular formula C35H43N5O3 and a molecular weight of 581.76 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 68969534
• Molecular Formula: C35H43N5O3
• Molecular Weight: 581.76 g/mol
• Exact Mass: 581.34
• IUPAC Name: 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
• SMILES: COc1ccc(N(Cc2cnccc2C)C2CCN(C(C)CCNC(=O)c3c(C)cc(-c4ncco4)cc3C)CC2)cc1
• InChI: InChI=1S/C35H43N5O3/c1-24-10-14-36-22-29(24)23-40(30-6-8-32(42-5)9-7-30)31-12-17-39(18-13-31)27(4)11-15-37-34(41)33-25(2)20-28(21-26(33)3)35-38-16-19-43-35/h6-10,14,16,19-22,27,31H,11-13,15,17-18,23H2,1-5H3,(H,37,41)
• InChIKey: DOHZLCVNRDOKJJ-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 83.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.76
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

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]-2,6-dimethyl-4-(1,3-oxazol-2-yl)benzamide?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc(N(Cc2cnccc2C)C2CCN(C(C)CCNC(=O)c3c(C)cc(-c4ncco4)cc3C)CC2)cc1.

What is the InChIKey of N-[3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,6-dimethyl-4-(1,3-oxazol-2-yl)benzamide?

The InChIKey is DOHZLCVNRDOKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O3/c1-24-10-14-36-22-29(24)23-40(30-6-8-32(42-5)9-7-30)31-12-17-39(18-13-31)27(4)11-15-37-34(41)33-25(2)20-28(21-26(33)3)35-38-16-19-43-35/h6-10,14,16,19-22,27,31H,11-13,15,17-18,23H2,1-5H3,(H,37,41).

What are the key properties of 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?

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 has a molecular weight of 581.76 g/mol, XLogP of 6.35, 11 rotatable bonds, 1 hydrogen bond donors, and 7 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]-2,6-dimethyl-4-(1,3-oxazol-2-yl)benzamide is sourced from PubChem (CID 68969534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).