N-[4-amino-5-(cyclohexyliminomethyl)-2-(2-hydroxypropan-2-yl)phenyl]-6-methoxypyridine-2-carboxamide

C23H30N4O3 — CID 155752328

IUPACN-[4-amino-5-(cyclohexyliminomethyl)-2-(2-hydroxypropan-2-yl)phenyl]-6-methoxypyridine-2-carboxamide
SMILESCOc1cccc(C(=O)Nc2cc(/C=N/C3CCCCC3)c(N)cc2C(C)(C)O)n1
InChIInChI=1S/C23H30N4O3/c1-23(2,29)17-13-18(24)15(14-25-16-8-5-4-6-9-16)12-20(17)27-22(28)19-10-7-11-21(26-19)30-3/h7,10-14,16,29H,4-6,8-9,24H2,1-3H3,(H,27,28)/b25-14+
InChIKeyOHCBNSWUGNDARF-AFUMVMLFSA-N
MW410.52 g/mol
LogP3.90
Rot. Bonds6

About N-[4-amino-5-(cyclohexyliminomethyl)-2-(2-hydroxypropan-2-yl)phenyl]-6-methoxypyridine-2-carboxamide

N-[4-amino-5-(cyclohexyliminomethyl)-2-(2-hydroxypropan-2-yl)phenyl]-6-methoxypyridine-2-carboxamide (PubChem CID 155752328) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is N-[4-amino-5-(cyclohexyliminomethyl)-2-(2-hydroxypropan-2-yl)phenyl]-6-methoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-amino-5-(cyclohexyliminomethyl)-2-(2-hydroxypropan-2-yl)phenyl]-6-methoxypyridine-2-carboxamide
PubChem CID155752328
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC NameN-[4-amino-5-(cyclohexyliminomethyl)-2-(2-hydroxypropan-2-yl)phenyl]-6-methoxypyridine-2-carboxamide
SMILESCOc1cccc(C(=O)Nc2cc(/C=N/C3CCCCC3)c(N)cc2C(C)(C)O)n1
InChIInChI=1S/C23H30N4O3/c1-23(2,29)17-13-18(24)15(14-25-16-8-5-4-6-9-16)12-20(17)27-22(28)19-10-7-11-21(26-19)30-3/h7,10-14,16,29H,4-6,8-9,24H2,1-3H3,(H,27,28)/b25-14+
InChIKeyOHCBNSWUGNDARF-AFUMVMLFSA-N
XLogP3.90
TPSA109.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-5-(cyclohexyliminomethyl)-2-(2-hydroxypropan-2-yl)phenyl]-6-methoxypyridine-2-carboxamide?
The IUPAC name of N-[4-amino-5-(cyclohexyliminomethyl)-2-(2-hydroxypropan-2-yl)phenyl]-6-methoxypyridine-2-carboxamide (CID 155752328) is N-[4-amino-5-(cyclohexyliminomethyl)-2-(2-hydroxypropan-2-yl)phenyl]-6-methoxypyridine-2-carboxamide.
What is the SMILES notation for N-[4-amino-5-(cyclohexyliminomethyl)-2-(2-hydroxypropan-2-yl)phenyl]-6-methoxypyridine-2-carboxamide?
The canonical SMILES for N-[4-amino-5-(cyclohexyliminomethyl)-2-(2-hydroxypropan-2-yl)phenyl]-6-methoxypyridine-2-carboxamide is COc1cccc(C(=O)Nc2cc(/C=N/C3CCCCC3)c(N)cc2C(C)(C)O)n1.
What is the InChIKey of N-[4-amino-5-(cyclohexyliminomethyl)-2-(2-hydroxypropan-2-yl)phenyl]-6-methoxypyridine-2-carboxamide?
The InChIKey is OHCBNSWUGNDARF-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-23(2,29)17-13-18(24)15(14-25-16-8-5-4-6-9-16)12-20(17)27-22(28)19-10-7-11-21(26-19)30-3/h7,10-14,16,29H,4-6,8-9,24H2,1-3H3,(H,27,28)/b25-14+.
What are the key properties of N-[4-amino-5-(cyclohexyliminomethyl)-2-(2-hydroxypropan-2-yl)phenyl]-6-methoxypyridine-2-carboxamide?
N-[4-amino-5-(cyclohexyliminomethyl)-2-(2-hydroxypropan-2-yl)phenyl]-6-methoxypyridine-2-carboxamide has a molecular weight of 410.52 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-5-(cyclohexyliminomethyl)-2-(2-hydroxypropan-2-yl)phenyl]-6-methoxypyridine-2-carboxamide is sourced from PubChem (CID 155752328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).