N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide

C24H38N6O2 — CID 111984605

IUPACN-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide
SMILESC/N=C(/NCc1ccnc(N2CCCCCC2)c1)N1CCC(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C24H38N6O2/c1-25-24(30-12-7-21(8-13-30)23(31)29-14-16-32-17-15-29)27-19-20-6-9-26-22(18-20)28-10-4-2-3-5-11-28/h6,9,18,21H,2-5,7-8,10-17,19H2,1H3,(H,25,27)
InChIKeyHQOMTBSXXGJVLW-UHFFFAOYSA-N
MW442.61 g/mol
LogP2.11
Rot. Bonds4

About N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide

N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide (PubChem CID 111984605) has the molecular formula C24H38N6O2 and a molecular weight of 442.61 g/mol. Its IUPAC name is N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide.

Molecular Properties

Compound NameN-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide
PubChem CID111984605
Molecular FormulaC24H38N6O2
Molecular Weight442.61 g/mol
Exact Mass442.31
IUPAC NameN-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide
SMILESC/N=C(/NCc1ccnc(N2CCCCCC2)c1)N1CCC(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C24H38N6O2/c1-25-24(30-12-7-21(8-13-30)23(31)29-14-16-32-17-15-29)27-19-20-6-9-26-22(18-20)28-10-4-2-3-5-11-28/h6,9,18,21H,2-5,7-8,10-17,19H2,1H3,(H,25,27)
InChIKeyHQOMTBSXXGJVLW-UHFFFAOYSA-N
XLogP2.11
TPSA73.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111997396
N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442861
2-[4-[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 111984993
N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111208128
N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221687
N'-methyl-4-(oxan-2-ylmethoxy)-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]piperidine-1-carboximidamide
CID 109448301
N'-methyl-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119130643
N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-4-(morpholin-4-ylmethyl)piperidine-1-carboxamide
CID 86898946
N'-methyl-4-pyridin-2-yl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111221689
tert-butyl N-[1-[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111994140
4-N,4-N-dimethyl-1-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]piperidine-1,4-dicarboxamide
CID 87003345
N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733011

Frequently Asked Questions

What is the IUPAC name of N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide?
The IUPAC name of N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide (CID 111984605) is N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide.
What is the SMILES notation for N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide?
The canonical SMILES for N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide is C/N=C(/NCc1ccnc(N2CCCCCC2)c1)N1CCC(C(=O)N2CCOCC2)CC1.
What is the InChIKey of N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide?
The InChIKey is HQOMTBSXXGJVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6O2/c1-25-24(30-12-7-21(8-13-30)23(31)29-14-16-32-17-15-29)27-19-20-6-9-26-22(18-20)28-10-4-2-3-5-11-28/h6,9,18,21H,2-5,7-8,10-17,19H2,1H3,(H,25,27).
What are the key properties of N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide?
N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide has a molecular weight of 442.61 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide is sourced from PubChem (CID 111984605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).