ethyl 4-[2-[(4-ethylbenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate

C21H31N3O4 — CID 2973262

IUPACethyl 4-[2-[(4-ethylbenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(NC(=O)c2ccc(CC)cc2)C(C)C)CC1
InChIInChI=1S/C21H31N3O4/c1-5-16-7-9-17(10-8-16)19(25)22-18(15(3)4)20(26)23-11-13-24(14-12-23)21(27)28-6-2/h7-10,15,18H,5-6,11-14H2,1-4H3,(H,22,25)
InChIKeySGBBECWPGSNZPG-UHFFFAOYSA-N
MW389.50 g/mol
LogP2.30
Rot. Bonds6

About ethyl 4-[2-[(4-ethylbenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate

ethyl 4-[2-[(4-ethylbenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate (PubChem CID 2973262) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is ethyl 4-[2-[(4-ethylbenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(4-ethylbenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate
PubChem CID2973262
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Nameethyl 4-[2-[(4-ethylbenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(NC(=O)c2ccc(CC)cc2)C(C)C)CC1
InChIInChI=1S/C21H31N3O4/c1-5-16-7-9-17(10-8-16)19(25)22-18(15(3)4)20(26)23-11-13-24(14-12-23)21(27)28-6-2/h7-10,15,18H,5-6,11-14H2,1-4H3,(H,22,25)
InChIKeySGBBECWPGSNZPG-UHFFFAOYSA-N
XLogP2.30
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(4-ethylbenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(4-ethylbenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate (CID 2973262) is ethyl 4-[2-[(4-ethylbenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(4-ethylbenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(4-ethylbenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(NC(=O)c2ccc(CC)cc2)C(C)C)CC1.
What is the InChIKey of ethyl 4-[2-[(4-ethylbenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate?
The InChIKey is SGBBECWPGSNZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-5-16-7-9-17(10-8-16)19(25)22-18(15(3)4)20(26)23-11-13-24(14-12-23)21(27)28-6-2/h7-10,15,18H,5-6,11-14H2,1-4H3,(H,22,25).
What are the key properties of ethyl 4-[2-[(4-ethylbenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate?
ethyl 4-[2-[(4-ethylbenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(4-ethylbenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 2973262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).