ethyl 4-[3-(2-chloro-5-methoxycarbonylanilino)propanoyl]piperazine-1-carboxylate

C18H24ClN3O5 — CID 109029083

IUPACethyl 4-[3-(2-chloro-5-methoxycarbonylanilino)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCNc2cc(C(=O)OC)ccc2Cl)CC1
InChIInChI=1S/C18H24ClN3O5/c1-3-27-18(25)22-10-8-21(9-11-22)16(23)6-7-20-15-12-13(17(24)26-2)4-5-14(15)19/h4-5,12,20H,3,6-11H2,1-2H3
InChIKeyKFYYJCQPOVUDSI-UHFFFAOYSA-N
MW397.86 g/mol
LogP2.23
Rot. Bonds6

About ethyl 4-[3-(2-chloro-5-methoxycarbonylanilino)propanoyl]piperazine-1-carboxylate

ethyl 4-[3-(2-chloro-5-methoxycarbonylanilino)propanoyl]piperazine-1-carboxylate (PubChem CID 109029083) has the molecular formula C18H24ClN3O5 and a molecular weight of 397.86 g/mol. Its IUPAC name is ethyl 4-[3-(2-chloro-5-methoxycarbonylanilino)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2-chloro-5-methoxycarbonylanilino)propanoyl]piperazine-1-carboxylate
PubChem CID109029083
Molecular FormulaC18H24ClN3O5
Molecular Weight397.86 g/mol
Exact Mass397.14
IUPAC Nameethyl 4-[3-(2-chloro-5-methoxycarbonylanilino)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCNc2cc(C(=O)OC)ccc2Cl)CC1
InChIInChI=1S/C18H24ClN3O5/c1-3-27-18(25)22-10-8-21(9-11-22)16(23)6-7-20-15-12-13(17(24)26-2)4-5-14(15)19/h4-5,12,20H,3,6-11H2,1-2H3
InChIKeyKFYYJCQPOVUDSI-UHFFFAOYSA-N
XLogP2.23
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[3-(2,4-dichloroanilino)propanoyl]piperazine-1-carboxylate
CID 109029107
ethyl 4-[3-(5-chloro-2-methylanilino)propanoyl]piperazine-1-carboxylate
CID 109029055
ethyl 4-[3-(3-chloro-2-methylanilino)propanoyl]piperazine-1-carboxylate
CID 109029054
ethyl 4-[3-(5-chloro-2-methoxyanilino)propanoyl]piperazine-1-carboxylate
CID 47824668
ethyl 4-[3-(2,3,4-trifluoroanilino)propanoyl]piperazine-1-carboxylate
CID 109029120
methyl 4-chloro-3-[[3-(3-methoxypropylamino)-3-oxopropyl]amino]benzoate
CID 109015451
ethyl 4-[3-(2-bromoanilino)propanoyl]piperazine-1-carboxylate
CID 109029092
methyl 3-[[2-(butanoylamino)acetyl]amino]-4-chlorobenzoate
CID 112999994
methyl 3-(4-butanoylpiperazin-1-yl)-4-chlorobenzoate
CID 113078614
ethyl 4-[(2-methoxy-5-methoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 118792659
ethyl 4-[3-[4-(diethylamino)-2-methylanilino]propanoyl]piperazine-1-carboxylate
CID 109029114
methyl 4-chloro-3-[[2-oxo-2-(propylamino)ethyl]amino]benzoate
CID 108992829

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2-chloro-5-methoxycarbonylanilino)propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(2-chloro-5-methoxycarbonylanilino)propanoyl]piperazine-1-carboxylate (CID 109029083) is ethyl 4-[3-(2-chloro-5-methoxycarbonylanilino)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2-chloro-5-methoxycarbonylanilino)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(2-chloro-5-methoxycarbonylanilino)propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCNc2cc(C(=O)OC)ccc2Cl)CC1.
What is the InChIKey of ethyl 4-[3-(2-chloro-5-methoxycarbonylanilino)propanoyl]piperazine-1-carboxylate?
The InChIKey is KFYYJCQPOVUDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O5/c1-3-27-18(25)22-10-8-21(9-11-22)16(23)6-7-20-15-12-13(17(24)26-2)4-5-14(15)19/h4-5,12,20H,3,6-11H2,1-2H3.
What are the key properties of ethyl 4-[3-(2-chloro-5-methoxycarbonylanilino)propanoyl]piperazine-1-carboxylate?
ethyl 4-[3-(2-chloro-5-methoxycarbonylanilino)propanoyl]piperazine-1-carboxylate has a molecular weight of 397.86 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2-chloro-5-methoxycarbonylanilino)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 109029083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).