N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide

C23H37N5O4 — CID 111367189

IUPACN-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(OCCO)c(OC)c1)N1CCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C23H37N5O4/c1-3-24-23(25-17-19-6-7-20(32-15-14-29)21(16-19)31-2)28-12-10-26(11-13-28)18-22(30)27-8-4-5-9-27/h6-7,16,29H,3-5,8-15,17-18H2,1-2H3,(H,24,25)
InChIKeyMACZWXOQTOVLTP-UHFFFAOYSA-N
MW447.58 g/mol
LogP0.77
Rot. Bonds9

About N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide

N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide (PubChem CID 111367189) has the molecular formula C23H37N5O4 and a molecular weight of 447.58 g/mol. Its IUPAC name is N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
PubChem CID111367189
Molecular FormulaC23H37N5O4
Molecular Weight447.58 g/mol
Exact Mass447.28
IUPAC NameN-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(OCCO)c(OC)c1)N1CCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C23H37N5O4/c1-3-24-23(25-17-19-6-7-20(32-15-14-29)21(16-19)31-2)28-12-10-26(11-13-28)18-22(30)27-8-4-5-9-27/h6-7,16,29H,3-5,8-15,17-18H2,1-2H3,(H,24,25)
InChIKeyMACZWXOQTOVLTP-UHFFFAOYSA-N
XLogP0.77
TPSA89.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]pyrrolidine-1-carboximidamide
CID 110956244
ethyl 4-[N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164502
N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-methylpiperidine-1-carboximidamide
CID 111209969
N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300483
4-acetyl-N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962280
ethyl 1-[N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994412
N-ethyl-N'-[(4-hydroxyphenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111367068
4-acetyl-N'-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962278
methyl 5-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]-2-methoxybenzoate
CID 110955830
4-acetyl-N-ethyl-N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963218
N-[5-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 110956087
2-[4-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111412096

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide (CID 111367189) is N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide is CCN/C(=N\Cc1ccc(OCCO)c(OC)c1)N1CCN(CC(=O)N2CCCC2)CC1.
What is the InChIKey of N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide?
The InChIKey is MACZWXOQTOVLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O4/c1-3-24-23(25-17-19-6-7-20(32-15-14-29)21(16-19)31-2)28-12-10-26(11-13-28)18-22(30)27-8-4-5-9-27/h6-7,16,29H,3-5,8-15,17-18H2,1-2H3,(H,24,25).
What are the key properties of N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide?
N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide has a molecular weight of 447.58 g/mol, XLogP of 0.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111367189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).