N-ethyl-4-(3-methoxyphenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide

C24H34N6O — CID 111290549

IUPACN-ethyl-4-(3-methoxyphenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccnc(N2CCCC2)c1)N1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C24H34N6O/c1-3-25-24(27-19-20-9-10-26-23(17-20)29-11-4-5-12-29)30-15-13-28(14-16-30)21-7-6-8-22(18-21)31-2/h6-10,17-18H,3-5,11-16,19H2,1-2H3,(H,25,27)
InChIKeyFOBBIVNCGUKXNJ-UHFFFAOYSA-N
MW422.58 g/mol
LogP2.98
Rot. Bonds6

About N-ethyl-4-(3-methoxyphenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide

N-ethyl-4-(3-methoxyphenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide (PubChem CID 111290549) has the molecular formula C24H34N6O and a molecular weight of 422.58 g/mol. Its IUPAC name is N-ethyl-4-(3-methoxyphenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-(3-methoxyphenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
PubChem CID111290549
Molecular FormulaC24H34N6O
Molecular Weight422.58 g/mol
Exact Mass422.28
IUPAC NameN-ethyl-4-(3-methoxyphenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccnc(N2CCCC2)c1)N1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C24H34N6O/c1-3-25-24(27-19-20-9-10-26-23(17-20)29-11-4-5-12-29)30-15-13-28(14-16-30)21-7-6-8-22(18-21)31-2/h6-10,17-18H,3-5,11-16,19H2,1-2H3,(H,25,27)
InChIKeyFOBBIVNCGUKXNJ-UHFFFAOYSA-N
XLogP2.98
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 52.98
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-ethyl-4-phenyl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962078
N-ethyl-4-(3-methoxyphenyl)-N'-[(2-methoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111290152
N-ethyl-4-(3-methoxyphenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111290858
N-ethyl-4-pyridin-2-yl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111220147
4-(3-methoxyphenyl)-N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111291287
N-ethyl-4-(4-methoxyphenyl)-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111242647
N-ethyl-N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide
CID 110955704
N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962082
N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111290180
N-ethyl-3-(4-methoxyphenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111731978
N-ethyl-3,5-dimethyl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperidine-1-carboximidamide
CID 111154175
N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide
CID 111290425

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(3-methoxyphenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-4-(3-methoxyphenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide (CID 111290549) is N-ethyl-4-(3-methoxyphenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-(3-methoxyphenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-(3-methoxyphenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide is CCN/C(=N\Cc1ccnc(N2CCCC2)c1)N1CCN(c2cccc(OC)c2)CC1.
What is the InChIKey of N-ethyl-4-(3-methoxyphenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide?
The InChIKey is FOBBIVNCGUKXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O/c1-3-25-24(27-19-20-9-10-26-23(17-20)29-11-4-5-12-29)30-15-13-28(14-16-30)21-7-6-8-22(18-21)31-2/h6-10,17-18H,3-5,11-16,19H2,1-2H3,(H,25,27).
What are the key properties of N-ethyl-4-(3-methoxyphenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide?
N-ethyl-4-(3-methoxyphenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide has a molecular weight of 422.58 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(3-methoxyphenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111290549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).