N-[2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide

C21H31N5O — CID 111218531

IUPACN-[2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESC/N=C(\NCCNC(=O)C1CC1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H31N5O/c1-22-21(24-12-11-23-20(27)19-9-10-19)26-16-14-25(15-17-26)13-5-8-18-6-3-2-4-7-18/h2-8,19H,9-17H2,1H3,(H,22,24)(H,23,27)/b8-5+
InChIKeyKQOOXNWOKXUONF-VMPITWQZSA-N
MW369.51 g/mol
LogP1.42
Rot. Bonds7

About N-[2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide

N-[2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide (PubChem CID 111218531) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is N-[2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide
PubChem CID111218531
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC NameN-[2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESC/N=C(\NCCNC(=O)C1CC1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H31N5O/c1-22-21(24-12-11-23-20(27)19-9-10-19)26-16-14-25(15-17-26)13-5-8-18-6-3-2-4-7-18/h2-8,19H,9-17H2,1H3,(H,22,24)(H,23,27)/b8-5+
InChIKeyKQOOXNWOKXUONF-VMPITWQZSA-N
XLogP1.42
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[ethylamino-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111218601
4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-propylcyclohexane-1-carboxamide
CID 109144322
3-[[N-methyl-C-[4-(3-phenylprop-2-enyl)piperazin-1-yl]carbonimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111218370
N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(3-phenylprop-2-enyl)piperazine-1-carboximidamide;hydroiodide
CID 111218390
ethyl 4-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]butanoate
CID 111218301
2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]-N-phenylacetamide
CID 111218395
N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111512710
N-[2-(furan-2-yl)ethyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
CID 111218338
N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
CID 111512709
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111512696
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-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide
CID 111218335

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide (CID 111218531) is N-[2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide is C/N=C(\NCCNC(=O)C1CC1)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of N-[2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide?
The InChIKey is KQOOXNWOKXUONF-VMPITWQZSA-N. The full InChI is InChI=1S/C21H31N5O/c1-22-21(24-12-11-23-20(27)19-9-10-19)26-16-14-25(15-17-26)13-5-8-18-6-3-2-4-7-18/h2-8,19H,9-17H2,1H3,(H,22,24)(H,23,27)/b8-5+.
What are the key properties of N-[2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide?
N-[2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide has a molecular weight of 369.51 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 111218531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).