ethyl 4-[N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate

C20H33N5O3 — CID 111164647

IUPACethyl 4-[N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/C)NCC(c2cccc(OC)c2)N(C)C)CC1
InChIInChI=1S/C20H33N5O3/c1-6-28-20(26)25-12-10-24(11-13-25)19(21-2)22-15-18(23(3)4)16-8-7-9-17(14-16)27-5/h7-9,14,18H,6,10-13,15H2,1-5H3,(H,21,22)
InChIKeyRQWWDAMJCQBBEC-UHFFFAOYSA-N
MW391.52 g/mol
LogP1.65
Rot. Bonds6

About ethyl 4-[N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate (PubChem CID 111164647) has the molecular formula C20H33N5O3 and a molecular weight of 391.52 g/mol. Its IUPAC name is ethyl 4-[N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
PubChem CID111164647
Molecular FormulaC20H33N5O3
Molecular Weight391.52 g/mol
Exact Mass391.26
IUPAC Nameethyl 4-[N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/C)NCC(c2cccc(OC)c2)N(C)C)CC1
InChIInChI=1S/C20H33N5O3/c1-6-28-20(26)25-12-10-24(11-13-25)19(21-2)22-15-18(23(3)4)16-8-7-9-17(14-16)27-5/h7-9,14,18H,6,10-13,15H2,1-5H3,(H,21,22)
InChIKeyRQWWDAMJCQBBEC-UHFFFAOYSA-N
XLogP1.65
TPSA69.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 51.65
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

ethyl 4-[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163798
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111166135
4-amino-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]butanamide
CID 24710565
tert-butyl N-[1-[N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730624
ethyl 1-[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156514
(2R)-2-amino-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]propanamide
CID 54991399
ethyl 1-[N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157301
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylpropanamide
CID 51186668
methyl 6-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-6-oxohexanoate
CID 99788340
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(4-ethylphenyl)propanamide
CID 43044979
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3,3-dimethylbutanamide
CID 51186682
ethyl 4-[[N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328321

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate (CID 111164647) is ethyl 4-[N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(/C(=N/C)NCC(c2cccc(OC)c2)N(C)C)CC1.
What is the InChIKey of ethyl 4-[N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate?
The InChIKey is RQWWDAMJCQBBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O3/c1-6-28-20(26)25-12-10-24(11-13-25)19(21-2)22-15-18(23(3)4)16-8-7-9-17(14-16)27-5/h7-9,14,18H,6,10-13,15H2,1-5H3,(H,21,22).
What are the key properties of ethyl 4-[N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate has a molecular weight of 391.52 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111164647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).