N-(1-aminoethyl)-2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methylpyridine-3-carboxamide

C21H35N5O2 — CID 123966369

IUPACN-(1-aminoethyl)-2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methylpyridine-3-carboxamide
SMILESCOC1CN(c2ncc(C)cc2C(=O)NC(C)N)CCC1NC1CCCCC1
InChIInChI=1S/C21H35N5O2/c1-14-11-17(21(27)24-15(2)22)20(23-12-14)26-10-9-18(19(13-26)28-3)25-16-7-5-4-6-8-16/h11-12,15-16,18-19,25H,4-10,13,22H2,1-3H3,(H,24,27)
InChIKeyNGAJUSVFSAPRKF-UHFFFAOYSA-N
MW389.54 g/mol
LogP1.94
Rot. Bonds6

About N-(1-aminoethyl)-2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methylpyridine-3-carboxamide

N-(1-aminoethyl)-2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methylpyridine-3-carboxamide (PubChem CID 123966369) has the molecular formula C21H35N5O2 and a molecular weight of 389.54 g/mol. Its IUPAC name is N-(1-aminoethyl)-2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1-aminoethyl)-2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methylpyridine-3-carboxamide
PubChem CID123966369
Molecular FormulaC21H35N5O2
Molecular Weight389.54 g/mol
Exact Mass389.28
IUPAC NameN-(1-aminoethyl)-2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methylpyridine-3-carboxamide
SMILESCOC1CN(c2ncc(C)cc2C(=O)NC(C)N)CCC1NC1CCCCC1
InChIInChI=1S/C21H35N5O2/c1-14-11-17(21(27)24-15(2)22)20(23-12-14)26-10-9-18(19(13-26)28-3)25-16-7-5-4-6-8-16/h11-12,15-16,18-19,25H,4-10,13,22H2,1-3H3,(H,24,27)
InChIKeyNGAJUSVFSAPRKF-UHFFFAOYSA-N
XLogP1.94
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-aminoethyl)-2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methylpyridine-3-carboxamide?
The IUPAC name of N-(1-aminoethyl)-2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methylpyridine-3-carboxamide (CID 123966369) is N-(1-aminoethyl)-2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methylpyridine-3-carboxamide.
What is the SMILES notation for N-(1-aminoethyl)-2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methylpyridine-3-carboxamide?
The canonical SMILES for N-(1-aminoethyl)-2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methylpyridine-3-carboxamide is COC1CN(c2ncc(C)cc2C(=O)NC(C)N)CCC1NC1CCCCC1.
What is the InChIKey of N-(1-aminoethyl)-2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methylpyridine-3-carboxamide?
The InChIKey is NGAJUSVFSAPRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2/c1-14-11-17(21(27)24-15(2)22)20(23-12-14)26-10-9-18(19(13-26)28-3)25-16-7-5-4-6-8-16/h11-12,15-16,18-19,25H,4-10,13,22H2,1-3H3,(H,24,27).
What are the key properties of N-(1-aminoethyl)-2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methylpyridine-3-carboxamide?
N-(1-aminoethyl)-2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methylpyridine-3-carboxamide has a molecular weight of 389.54 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminoethyl)-2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methylpyridine-3-carboxamide is sourced from PubChem (CID 123966369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).