ethyl 4-[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide

C19H29ClIN5O3 — CID 111163413

IUPACethyl 4-[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCN(/C(=N\C)NCCC(=O)Nc2cccc(Cl)c2C)CC1.I
InChIInChI=1S/C19H28ClN5O3.HI/c1-4-28-19(27)25-12-10-24(11-13-25)18(21-3)22-9-8-17(26)23-16-7-5-6-15(20)14(16)2;/h5-7H,4,8-13H2,1-3H3,(H,21,22)(H,23,26);1H
InChIKeyPDYHKFOOPUCBFF-UHFFFAOYSA-N
MW537.83 g/mol
LogP2.94
Rot. Bonds5

About ethyl 4-[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide

ethyl 4-[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111163413) has the molecular formula C19H29ClIN5O3 and a molecular weight of 537.83 g/mol. Its IUPAC name is ethyl 4-[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111163413
Molecular FormulaC19H29ClIN5O3
Molecular Weight537.83 g/mol
Exact Mass537.10
IUPAC Nameethyl 4-[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCN(/C(=N\C)NCCC(=O)Nc2cccc(Cl)c2C)CC1.I
InChIInChI=1S/C19H28ClN5O3.HI/c1-4-28-19(27)25-12-10-24(11-13-25)18(21-3)22-9-8-17(26)23-16-7-5-6-15(20)14(16)2;/h5-7H,4,8-13H2,1-3H3,(H,21,22)(H,23,26);1H
InChIKeyPDYHKFOOPUCBFF-UHFFFAOYSA-N
XLogP2.94
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.83
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[N'-methyl-N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162889
N-(3-chloro-2-methylphenyl)-3-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide
CID 109434502
N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111416216
3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
CID 110944509
ethyl 4-[3-(3-chloro-2-methylanilino)propanoyl]piperazine-1-carboxylate
CID 109029054
N-(3-chloro-2-methylphenyl)-3-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide
CID 111525858
N-(3-chloro-2-methylphenyl)-3-[(N,N'-dimethylcarbamimidoyl)amino]propanamide
CID 110927766
2-amino-N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-3-methylpentanamide
CID 119762097
ethyl 4-[3-(2,3-dichloroanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 109029198
N-(3-chloro-2-methylphenyl)-3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111262642
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
7-amino-N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]heptanamide
CID 119762063

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111163413) is ethyl 4-[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide is CCOC(=O)N1CCN(/C(=N\C)NCCC(=O)Nc2cccc(Cl)c2C)CC1.I.
What is the InChIKey of ethyl 4-[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is PDYHKFOOPUCBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN5O3.HI/c1-4-28-19(27)25-12-10-24(11-13-25)18(21-3)22-9-8-17(26)23-16-7-5-6-15(20)14(16)2;/h5-7H,4,8-13H2,1-3H3,(H,21,22)(H,23,26);1H.
What are the key properties of ethyl 4-[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
ethyl 4-[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 537.83 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111163413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).