N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide

C23H31N5O2 — CID 111132859

IUPACN-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(OCC2CC2)nc1)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C23H31N5O2/c1-24-23(26-16-19-9-10-22(25-15-19)30-17-18-7-8-18)28-13-11-27(12-14-28)20-5-3-4-6-21(20)29-2/h3-6,9-10,15,18H,7-8,11-14,16-17H2,1-2H3,(H,24,26)
InChIKeyUMJYICOJMJTDSM-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.78
Rot. Bonds7

About N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide

N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide (PubChem CID 111132859) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
PubChem CID111132859
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC NameN-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(OCC2CC2)nc1)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C23H31N5O2/c1-24-23(26-16-19-9-10-22(25-15-19)30-17-18-7-8-18)28-13-11-27(12-14-28)20-5-3-4-6-21(20)29-2/h3-6,9-10,15,18H,7-8,11-14,16-17H2,1-2H3,(H,24,26)
InChIKeyUMJYICOJMJTDSM-UHFFFAOYSA-N
XLogP2.78
TPSA62.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.78
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-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111133655
N-[(6-methoxy-3-pyridinyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962010
N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111166723
methyl 4-[[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate
CID 111132525
N'-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111184440
4-(2-methoxyphenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133328
4-(2-methoxyphenyl)-N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide
CID 111132665
N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-(2-methoxyphenyl)acetamide
CID 51102664
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111201988
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111576577
N-[(3-fluorophenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111132617
N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207122

Frequently Asked Questions

What is the IUPAC name of N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide (CID 111132859) is N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide is C/N=C(\NCc1ccc(OCC2CC2)nc1)N1CCN(c2ccccc2OC)CC1.
What is the InChIKey of N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The InChIKey is UMJYICOJMJTDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-24-23(26-16-19-9-10-22(25-15-19)30-17-18-7-8-18)28-13-11-27(12-14-28)20-5-3-4-6-21(20)29-2/h3-6,9-10,15,18H,7-8,11-14,16-17H2,1-2H3,(H,24,26).
What are the key properties of N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide?
N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide has a molecular weight of 409.53 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111132859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).