N-[3-(1-amino-3-tert-butyliminoprop-1-en-2-yl)phenyl]-N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexanecarboxamide

About N-[3-(1-amino-3-tert-butyliminoprop-1-en-2-yl)phenyl]-N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexanecarboxamide

N-[3-(1-amino-3-tert-butyliminoprop-1-en-2-yl)phenyl]-N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexanecarboxamide (PubChem CID 174098545) has the molecular formula C34H48N4O2 and a molecular weight of 544.78 g/mol. Its IUPAC name is N-[3-(1-amino-3-tert-butyliminoprop-1-en-2-yl)phenyl]-N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexanecarboxamide.

Molecular Properties

Compound Name	N-[3-(1-amino-3-tert-butyliminoprop-1-en-2-yl)phenyl]-N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexanecarboxamide
PubChem CID	174098545
Molecular Formula	C34H48N4O2
Molecular Weight	544.78 g/mol
Exact Mass	544.38
IUPAC Name	N-[3-(1-amino-3-tert-butyliminoprop-1-en-2-yl)phenyl]-N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexanecarboxamide
SMILES	COc1ccc(C2CCC(CN(C(=O)C3CCCCC3)c3cccc(C(=CN)/C=N/C(C)(C)C)c3)CC2)nc1C
InChI	InChI=1S/C34H48N4O2/c1-24-32(40-5)19-18-31(37-24)26-16-14-25(15-17-26)23-38(33(39)27-10-7-6-8-11-27)30-13-9-12-28(20-30)29(21-35)22-36-34(2,3)4/h9,12-13,18-22,25-27H,6-8,10-11,14-17,23,35H2,1-5H3/b29-21?,36-22+
InChIKey	DCEIBIZHEOIHTL-LEYJVZLYSA-N
XLogP	7.45
TPSA	80.81 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.78
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-amino-3-tert-butyliminoprop-1-en-2-yl)phenyl]-N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexanecarboxamide?

The IUPAC name of N-[3-(1-amino-3-tert-butyliminoprop-1-en-2-yl)phenyl]-N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexanecarboxamide (CID 174098545) is N-[3-(1-amino-3-tert-butyliminoprop-1-en-2-yl)phenyl]-N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[3-(1-amino-3-tert-butyliminoprop-1-en-2-yl)phenyl]-N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexanecarboxamide?

The canonical SMILES for N-[3-(1-amino-3-tert-butyliminoprop-1-en-2-yl)phenyl]-N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexanecarboxamide is COc1ccc(C2CCC(CN(C(=O)C3CCCCC3)c3cccc(C(=CN)/C=N/C(C)(C)C)c3)CC2)nc1C.

What is the InChIKey of N-[3-(1-amino-3-tert-butyliminoprop-1-en-2-yl)phenyl]-N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexanecarboxamide?

The InChIKey is DCEIBIZHEOIHTL-LEYJVZLYSA-N. The full InChI is InChI=1S/C34H48N4O2/c1-24-32(40-5)19-18-31(37-24)26-16-14-25(15-17-26)23-38(33(39)27-10-7-6-8-11-27)30-13-9-12-28(20-30)29(21-35)22-36-34(2,3)4/h9,12-13,18-22,25-27H,6-8,10-11,14-17,23,35H2,1-5H3/b29-21?,36-22+.

What are the key properties of N-[3-(1-amino-3-tert-butyliminoprop-1-en-2-yl)phenyl]-N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexanecarboxamide?

N-[3-(1-amino-3-tert-butyliminoprop-1-en-2-yl)phenyl]-N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexanecarboxamide has a molecular weight of 544.78 g/mol, XLogP of 7.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1-amino-3-tert-butyliminoprop-1-en-2-yl)phenyl]-N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexanecarboxamide is sourced from PubChem (CID 174098545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).