N-cyclopropyl-2-[4-[N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide

C20H31N5O2 — CID 111379026

IUPACN-cyclopropyl-2-[4-[N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide
SMILESCCN/C(=N\CCc1cccc(O)c1)N1CCN(CC(=O)NC2CC2)CC1
InChIInChI=1S/C20H31N5O2/c1-2-21-20(22-9-8-16-4-3-5-18(26)14-16)25-12-10-24(11-13-25)15-19(27)23-17-6-7-17/h3-5,14,17,26H,2,6-13,15H2,1H3,(H,21,22)(H,23,27)
InChIKeyFRCOYYAEOXYDPC-UHFFFAOYSA-N
MW373.50 g/mol
LogP0.80
Rot. Bonds7

About N-cyclopropyl-2-[4-[N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide

N-cyclopropyl-2-[4-[N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide (PubChem CID 111379026) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-[N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[4-[N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide
PubChem CID111379026
Molecular FormulaC20H31N5O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC NameN-cyclopropyl-2-[4-[N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide
SMILESCCN/C(=N\CCc1cccc(O)c1)N1CCN(CC(=O)NC2CC2)CC1
InChIInChI=1S/C20H31N5O2/c1-2-21-20(22-9-8-16-4-3-5-18(26)14-16)25-12-10-24(11-13-25)15-19(27)23-17-6-7-17/h3-5,14,17,26H,2,6-13,15H2,1H3,(H,21,22)(H,23,27)
InChIKeyFRCOYYAEOXYDPC-UHFFFAOYSA-N
XLogP0.80
TPSA80.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 50.80
H-Bond Donors ≤ 53
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-cyclopropyl-2-[4-[N-ethyl-N'-[(3-hydroxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
CID 111378955
ethyl 4-[N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162836
1-cyclopropyl-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]guanidine
CID 110988488
N-ethyl-4-(furan-2-carbonyl)-N'-[2-(3-hydroxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111166424
N-cyclopropyl-2-[4-[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
CID 109403052
N-ethyl-4-(2-hydroxyphenyl)-N'-[2-(3-hydroxyphenyl)ethyl]piperazine-1-carboximidamide
CID 111184476
N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206514
N-cyclopropyl-2-[4-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
CID 111378885
N-cyclopropyl-2-[4-[N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
CID 111378895
N-cyclopropyl-2-[4-[N-ethyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
CID 111379019
N-cyclopropyl-2-[4-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]acetamide
CID 111982239
N-cyclopropyl-2-[4-[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]piperazin-1-yl]acetamide
CID 111503577

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[4-[N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide?
The IUPAC name of N-cyclopropyl-2-[4-[N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide (CID 111379026) is N-cyclopropyl-2-[4-[N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[4-[N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-cyclopropyl-2-[4-[N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide is CCN/C(=N\CCc1cccc(O)c1)N1CCN(CC(=O)NC2CC2)CC1.
What is the InChIKey of N-cyclopropyl-2-[4-[N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide?
The InChIKey is FRCOYYAEOXYDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2/c1-2-21-20(22-9-8-16-4-3-5-18(26)14-16)25-12-10-24(11-13-25)15-19(27)23-17-6-7-17/h3-5,14,17,26H,2,6-13,15H2,1H3,(H,21,22)(H,23,27).
What are the key properties of N-cyclopropyl-2-[4-[N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide?
N-cyclopropyl-2-[4-[N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide has a molecular weight of 373.50 g/mol, XLogP of 0.80, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[4-[N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 111379026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).