N'-methyl-4-pyridin-2-yl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide

C21H29N7 — CID 111221689

IUPACN'-methyl-4-pyridin-2-yl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccnc(N2CCCC2)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H29N7/c1-22-21(28-14-12-27(13-15-28)19-6-2-3-8-23-19)25-17-18-7-9-24-20(16-18)26-10-4-5-11-26/h2-3,6-9,16H,4-5,10-15,17H2,1H3,(H,22,25)
InChIKeyXYJYKMXDVHEVMB-UHFFFAOYSA-N
MW379.51 g/mol
LogP1.97
Rot. Bonds4

About N'-methyl-4-pyridin-2-yl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide

N'-methyl-4-pyridin-2-yl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide (PubChem CID 111221689) has the molecular formula C21H29N7 and a molecular weight of 379.51 g/mol. Its IUPAC name is N'-methyl-4-pyridin-2-yl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-pyridin-2-yl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
PubChem CID111221689
Molecular FormulaC21H29N7
Molecular Weight379.51 g/mol
Exact Mass379.25
IUPAC NameN'-methyl-4-pyridin-2-yl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccnc(N2CCCC2)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H29N7/c1-22-21(28-14-12-27(13-15-28)19-6-2-3-8-23-19)25-17-18-7-9-24-20(16-18)26-10-4-5-11-26/h2-3,6-9,16H,4-5,10-15,17H2,1H3,(H,22,25)
InChIKeyXYJYKMXDVHEVMB-UHFFFAOYSA-N
XLogP1.97
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 51.97
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'}

Analyze N'-methyl-4-pyridin-2-yl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide with MolForge

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Related Compounds

N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221687
N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111208128
N'-methyl-4-pyridin-2-yl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111219776
N'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221417
4-(2,5-difluorophenyl)-N'-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 109451577
4-(3-methoxyphenyl)-N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111291287
N-ethyl-4-pyridin-2-yl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111220147
N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219559
N'-methyl-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119130643
N-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]acetamide
CID 111221389
N-methyl-3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]benzamide
CID 111220897
N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442861

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-pyridin-2-yl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-4-pyridin-2-yl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide (CID 111221689) is N'-methyl-4-pyridin-2-yl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-pyridin-2-yl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-pyridin-2-yl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide is C/N=C(\NCc1ccnc(N2CCCC2)c1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N'-methyl-4-pyridin-2-yl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide?
The InChIKey is XYJYKMXDVHEVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7/c1-22-21(28-14-12-27(13-15-28)19-6-2-3-8-23-19)25-17-18-7-9-24-20(16-18)26-10-4-5-11-26/h2-3,6-9,16H,4-5,10-15,17H2,1H3,(H,22,25).
What are the key properties of N'-methyl-4-pyridin-2-yl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide?
N'-methyl-4-pyridin-2-yl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide has a molecular weight of 379.51 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-pyridin-2-yl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111221689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).