ethyl 4-(4-benzylpiperazin-1-yl)-3-[(4-butan-2-yloxybenzoyl)amino]benzoate

C31H37N3O4 — CID 43913840

IUPACethyl 4-(4-benzylpiperazin-1-yl)-3-[(4-butan-2-yloxybenzoyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2ccc(OC(C)CC)cc2)c1
InChIInChI=1S/C31H37N3O4/c1-4-23(3)38-27-14-11-25(12-15-27)30(35)32-28-21-26(31(36)37-5-2)13-16-29(28)34-19-17-33(18-20-34)22-24-9-7-6-8-10-24/h6-16,21,23H,4-5,17-20,22H2,1-3H3,(H,32,35)
InChIKeyMMRVOMCQJPQMJH-UHFFFAOYSA-N
MW515.65 g/mol
LogP5.62
Rot. Bonds10

About ethyl 4-(4-benzylpiperazin-1-yl)-3-[(4-butan-2-yloxybenzoyl)amino]benzoate

ethyl 4-(4-benzylpiperazin-1-yl)-3-[(4-butan-2-yloxybenzoyl)amino]benzoate (PubChem CID 43913840) has the molecular formula C31H37N3O4 and a molecular weight of 515.65 g/mol. Its IUPAC name is ethyl 4-(4-benzylpiperazin-1-yl)-3-[(4-butan-2-yloxybenzoyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-(4-benzylpiperazin-1-yl)-3-[(4-butan-2-yloxybenzoyl)amino]benzoate
PubChem CID43913840
Molecular FormulaC31H37N3O4
Molecular Weight515.65 g/mol
Exact Mass515.28
IUPAC Nameethyl 4-(4-benzylpiperazin-1-yl)-3-[(4-butan-2-yloxybenzoyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2ccc(OC(C)CC)cc2)c1
InChIInChI=1S/C31H37N3O4/c1-4-23(3)38-27-14-11-25(12-15-27)30(35)32-28-21-26(31(36)37-5-2)13-16-29(28)34-19-17-33(18-20-34)22-24-9-7-6-8-10-24/h6-16,21,23H,4-5,17-20,22H2,1-3H3,(H,32,35)
InChIKeyMMRVOMCQJPQMJH-UHFFFAOYSA-N
XLogP5.62
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.65
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(4-benzylpiperazin-1-yl)-3-[(4-butan-2-yloxybenzoyl)amino]benzoate with MolForge

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Related Compounds

ethyl 4-(4-ethylpiperazin-1-yl)-3-[(4-propan-2-yloxybenzoyl)amino]benzoate
CID 17358144
ethyl 4-(4-benzylpiperazin-1-yl)-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 17334084
ethyl 3-[(3-butan-2-yloxybenzoyl)amino]-4-morpholin-4-ylbenzoate
CID 43913387
methyl 4-(4-benzylpiperazin-1-yl)-3-[(4-phenylbenzoyl)amino]benzoate;hydrochloride
CID 163326563
4-butan-2-yloxy-N-(2-pyrrolidin-1-ylphenyl)benzamide
CID 3584037
4-butan-2-yloxy-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 3795149
ethyl 4-(4-benzylpiperazin-1-yl)-3-pyrrol-1-ylbenzoate
CID 91674795
4-[(2S)-butan-2-yl]oxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 40598598
ethyl 4-morpholin-4-yl-3-[(3-propan-2-yloxybenzoyl)amino]benzoate
CID 16740402
ethyl 3-[(1-benzylpiperidine-4-carbonyl)amino]-4-methylbenzoate
CID 46774513
2-[(5-ethoxycarbonyl-2-morpholin-4-ylphenyl)carbamoyl]benzoic acid
CID 2811007
4-butan-2-yloxy-N-(2-chlorophenyl)benzamide
CID 17141187

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-benzylpiperazin-1-yl)-3-[(4-butan-2-yloxybenzoyl)amino]benzoate?
The IUPAC name of ethyl 4-(4-benzylpiperazin-1-yl)-3-[(4-butan-2-yloxybenzoyl)amino]benzoate (CID 43913840) is ethyl 4-(4-benzylpiperazin-1-yl)-3-[(4-butan-2-yloxybenzoyl)amino]benzoate.
What is the SMILES notation for ethyl 4-(4-benzylpiperazin-1-yl)-3-[(4-butan-2-yloxybenzoyl)amino]benzoate?
The canonical SMILES for ethyl 4-(4-benzylpiperazin-1-yl)-3-[(4-butan-2-yloxybenzoyl)amino]benzoate is CCOC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2ccc(OC(C)CC)cc2)c1.
What is the InChIKey of ethyl 4-(4-benzylpiperazin-1-yl)-3-[(4-butan-2-yloxybenzoyl)amino]benzoate?
The InChIKey is MMRVOMCQJPQMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O4/c1-4-23(3)38-27-14-11-25(12-15-27)30(35)32-28-21-26(31(36)37-5-2)13-16-29(28)34-19-17-33(18-20-34)22-24-9-7-6-8-10-24/h6-16,21,23H,4-5,17-20,22H2,1-3H3,(H,32,35).
What are the key properties of ethyl 4-(4-benzylpiperazin-1-yl)-3-[(4-butan-2-yloxybenzoyl)amino]benzoate?
ethyl 4-(4-benzylpiperazin-1-yl)-3-[(4-butan-2-yloxybenzoyl)amino]benzoate has a molecular weight of 515.65 g/mol, XLogP of 5.62, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-benzylpiperazin-1-yl)-3-[(4-butan-2-yloxybenzoyl)amino]benzoate is sourced from PubChem (CID 43913840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).