N-[(1R,3S)-3-aminocyclohexyl]-N-ethyl-3-phenylmethoxypyridine-4-carboxamide

C21H27N3O2 — CID 72545247

IUPACN-[(1R,3S)-3-aminocyclohexyl]-N-ethyl-3-phenylmethoxypyridine-4-carboxamide
SMILESCCN(C(=O)c1ccncc1OCc1ccccc1)[C@@H]1CCC[C@H](N)C1
InChIInChI=1S/C21H27N3O2/c1-2-24(18-10-6-9-17(22)13-18)21(25)19-11-12-23-14-20(19)26-15-16-7-4-3-5-8-16/h3-5,7-8,11-12,14,17-18H,2,6,9-10,13,15,22H2,1H3/t17-,18+/m0/s1
InChIKeyCZEFLJSXYHXDIS-ZWKOTPCHSA-N
MW353.47 g/mol
LogP3.39
Rot. Bonds6

About N-[(1R,3S)-3-aminocyclohexyl]-N-ethyl-3-phenylmethoxypyridine-4-carboxamide

N-[(1R,3S)-3-aminocyclohexyl]-N-ethyl-3-phenylmethoxypyridine-4-carboxamide (PubChem CID 72545247) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is N-[(1R,3S)-3-aminocyclohexyl]-N-ethyl-3-phenylmethoxypyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-aminocyclohexyl]-N-ethyl-3-phenylmethoxypyridine-4-carboxamide
PubChem CID72545247
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC NameN-[(1R,3S)-3-aminocyclohexyl]-N-ethyl-3-phenylmethoxypyridine-4-carboxamide
SMILESCCN(C(=O)c1ccncc1OCc1ccccc1)[C@@H]1CCC[C@H](N)C1
InChIInChI=1S/C21H27N3O2/c1-2-24(18-10-6-9-17(22)13-18)21(25)19-11-12-23-14-20(19)26-15-16-7-4-3-5-8-16/h3-5,7-8,11-12,14,17-18H,2,6,9-10,13,15,22H2,1H3/t17-,18+/m0/s1
InChIKeyCZEFLJSXYHXDIS-ZWKOTPCHSA-N
XLogP3.39
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-aminocyclohexyl]-N-ethyl-3-phenylmethoxypyridine-4-carboxamide?
The IUPAC name of N-[(1R,3S)-3-aminocyclohexyl]-N-ethyl-3-phenylmethoxypyridine-4-carboxamide (CID 72545247) is N-[(1R,3S)-3-aminocyclohexyl]-N-ethyl-3-phenylmethoxypyridine-4-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-aminocyclohexyl]-N-ethyl-3-phenylmethoxypyridine-4-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-aminocyclohexyl]-N-ethyl-3-phenylmethoxypyridine-4-carboxamide is CCN(C(=O)c1ccncc1OCc1ccccc1)[C@@H]1CCC[C@H](N)C1.
What is the InChIKey of N-[(1R,3S)-3-aminocyclohexyl]-N-ethyl-3-phenylmethoxypyridine-4-carboxamide?
The InChIKey is CZEFLJSXYHXDIS-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-2-24(18-10-6-9-17(22)13-18)21(25)19-11-12-23-14-20(19)26-15-16-7-4-3-5-8-16/h3-5,7-8,11-12,14,17-18H,2,6,9-10,13,15,22H2,1H3/t17-,18+/m0/s1.
What are the key properties of N-[(1R,3S)-3-aminocyclohexyl]-N-ethyl-3-phenylmethoxypyridine-4-carboxamide?
N-[(1R,3S)-3-aminocyclohexyl]-N-ethyl-3-phenylmethoxypyridine-4-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-aminocyclohexyl]-N-ethyl-3-phenylmethoxypyridine-4-carboxamide is sourced from PubChem (CID 72545247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).