N-[(6-methoxy-3-pyridinyl)methyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide

C22H29N5O — CID 111218359

IUPACN-[(6-methoxy-3-pyridinyl)methyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(OC)nc1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H29N5O/c1-23-22(25-18-20-10-11-21(28-2)24-17-20)27-15-13-26(14-16-27)12-6-9-19-7-4-3-5-8-19/h3-11,17H,12-16,18H2,1-2H3,(H,23,25)/b9-6+
InChIKeyNDTMPYINSHKZTP-RMKNXTFCSA-N
MW379.51 g/mol
LogP2.50
Rot. Bonds6

About N-[(6-methoxy-3-pyridinyl)methyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide

N-[(6-methoxy-3-pyridinyl)methyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide (PubChem CID 111218359) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is N-[(6-methoxy-3-pyridinyl)methyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[(6-methoxy-3-pyridinyl)methyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
PubChem CID111218359
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC NameN-[(6-methoxy-3-pyridinyl)methyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(OC)nc1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H29N5O/c1-23-22(25-18-20-10-11-21(28-2)24-17-20)27-15-13-26(14-16-27)12-6-9-19-7-4-3-5-8-19/h3-11,17H,12-16,18H2,1-2H3,(H,23,25)/b9-6+
InChIKeyNDTMPYINSHKZTP-RMKNXTFCSA-N
XLogP2.50
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(6-methoxy-3-pyridinyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962010
N-[(4-cyanophenyl)methyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111218703
N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
CID 111218572
N,N-dimethyl-4-[[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111218626
N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111218766
N-ethyl-2-[3-[[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide
CID 111218567
N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111218822
2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]-N-phenylacetamide
CID 111218395
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111512696
methyl 1-[N-[(6-methoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252237
N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide
CID 111218335
N'-methyl-N-[(2-morpholin-4-ylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111218785

Frequently Asked Questions

What is the IUPAC name of N-[(6-methoxy-3-pyridinyl)methyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide?
The IUPAC name of N-[(6-methoxy-3-pyridinyl)methyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide (CID 111218359) is N-[(6-methoxy-3-pyridinyl)methyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-[(6-methoxy-3-pyridinyl)methyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide?
The canonical SMILES for N-[(6-methoxy-3-pyridinyl)methyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide is C/N=C(\NCc1ccc(OC)nc1)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of N-[(6-methoxy-3-pyridinyl)methyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide?
The InChIKey is NDTMPYINSHKZTP-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H29N5O/c1-23-22(25-18-20-10-11-21(28-2)24-17-20)27-15-13-26(14-16-27)12-6-9-19-7-4-3-5-8-19/h3-11,17H,12-16,18H2,1-2H3,(H,23,25)/b9-6+.
What are the key properties of N-[(6-methoxy-3-pyridinyl)methyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide?
N-[(6-methoxy-3-pyridinyl)methyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide has a molecular weight of 379.51 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methoxy-3-pyridinyl)methyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111218359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).