ethyl 4-[2-chloro-6-[(3-chloro-2-hydroxypropyl)amino]phenyl]piperazine-1-carboxylate

C16H23Cl2N3O3 — CID 168639349

IUPACethyl 4-[2-chloro-6-[(3-chloro-2-hydroxypropyl)amino]phenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(Cl)cccc2NCC(O)CCl)CC1
InChIInChI=1S/C16H23Cl2N3O3/c1-2-24-16(23)21-8-6-20(7-9-21)15-13(18)4-3-5-14(15)19-11-12(22)10-17/h3-5,12,19,22H,2,6-11H2,1H3
InChIKeyOXTLWXPPWFRDDF-UHFFFAOYSA-N
MW376.28 g/mol
LogP2.63
Rot. Bonds6

About ethyl 4-[2-chloro-6-[(3-chloro-2-hydroxypropyl)amino]phenyl]piperazine-1-carboxylate

ethyl 4-[2-chloro-6-[(3-chloro-2-hydroxypropyl)amino]phenyl]piperazine-1-carboxylate (PubChem CID 168639349) has the molecular formula C16H23Cl2N3O3 and a molecular weight of 376.28 g/mol. Its IUPAC name is ethyl 4-[2-chloro-6-[(3-chloro-2-hydroxypropyl)amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-chloro-6-[(3-chloro-2-hydroxypropyl)amino]phenyl]piperazine-1-carboxylate
PubChem CID168639349
Molecular FormulaC16H23Cl2N3O3
Molecular Weight376.28 g/mol
Exact Mass375.11
IUPAC Nameethyl 4-[2-chloro-6-[(3-chloro-2-hydroxypropyl)amino]phenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(Cl)cccc2NCC(O)CCl)CC1
InChIInChI=1S/C16H23Cl2N3O3/c1-2-24-16(23)21-8-6-20(7-9-21)15-13(18)4-3-5-14(15)19-11-12(22)10-17/h3-5,12,19,22H,2,6-11H2,1H3
InChIKeyOXTLWXPPWFRDDF-UHFFFAOYSA-N
XLogP2.63
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-(3-chloro-2-pyrrolidin-1-ylanilino)propan-2-ol
CID 168637300
1-chloro-3-[3-chloro-2-(4-methylpiperidin-1-yl)anilino]propan-2-ol
CID 168637385
dimethyl (E)-2-[3-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)anilino]but-2-enedioate
CID 168568407
ethyl 4-[2-chloro-6-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]piperazine-1-carboxylate
CID 168563493
ethyl 4-[2-chloro-6-[(2-methoxy-4-methylsulfanylbenzoyl)amino]phenyl]piperazine-1-carboxylate
CID 5312100
N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]propanamide
CID 17027292
ethyl 4-[3-(3-chloro-2-methylanilino)propanoyl]piperazine-1-carboxylate
CID 109029054
ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-methylbenzoate
CID 168636432
N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]butanamide
CID 17018500
ethyl 4-(3-chloro-2-formylphenyl)piperazine-1-carboxylate
CID 107877137
ethyl 4-[2-(2-chloroanilino)-2-oxoacetyl]piperazine-1-carboxylate
CID 108500387
ethyl 4-[3-(3-chloro-2-methylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112957041

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-chloro-6-[(3-chloro-2-hydroxypropyl)amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-chloro-6-[(3-chloro-2-hydroxypropyl)amino]phenyl]piperazine-1-carboxylate (CID 168639349) is ethyl 4-[2-chloro-6-[(3-chloro-2-hydroxypropyl)amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-chloro-6-[(3-chloro-2-hydroxypropyl)amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-chloro-6-[(3-chloro-2-hydroxypropyl)amino]phenyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2c(Cl)cccc2NCC(O)CCl)CC1.
What is the InChIKey of ethyl 4-[2-chloro-6-[(3-chloro-2-hydroxypropyl)amino]phenyl]piperazine-1-carboxylate?
The InChIKey is OXTLWXPPWFRDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl2N3O3/c1-2-24-16(23)21-8-6-20(7-9-21)15-13(18)4-3-5-14(15)19-11-12(22)10-17/h3-5,12,19,22H,2,6-11H2,1H3.
What are the key properties of ethyl 4-[2-chloro-6-[(3-chloro-2-hydroxypropyl)amino]phenyl]piperazine-1-carboxylate?
ethyl 4-[2-chloro-6-[(3-chloro-2-hydroxypropyl)amino]phenyl]piperazine-1-carboxylate has a molecular weight of 376.28 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-chloro-6-[(3-chloro-2-hydroxypropyl)amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 168639349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).