tert-butyl 4-[4-[[(3-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate

C24H31N3O4 — CID 3698617

IUPACtert-butyl 4-[4-[[(3-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate
SMILESCOc1cccc(C(=O)NCc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1
InChIInChI=1S/C24H31N3O4/c1-24(2,3)31-23(29)27-14-12-26(13-15-27)20-10-8-18(9-11-20)17-25-22(28)19-6-5-7-21(16-19)30-4/h5-11,16H,12-15,17H2,1-4H3,(H,25,28)
InChIKeyLJXNISQWWBXAGE-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.68
Rot. Bonds5

About tert-butyl 4-[4-[[(3-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[(3-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate (PubChem CID 3698617) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is tert-butyl 4-[4-[[(3-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[(3-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate
PubChem CID3698617
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Nametert-butyl 4-[4-[[(3-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate
SMILESCOc1cccc(C(=O)NCc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1
InChIInChI=1S/C24H31N3O4/c1-24(2,3)31-23(29)27-14-12-26(13-15-27)20-10-8-18(9-11-20)17-25-22(28)19-6-5-7-21(16-19)30-4/h5-11,16H,12-15,17H2,1-4H3,(H,25,28)
InChIKeyLJXNISQWWBXAGE-UHFFFAOYSA-N
XLogP3.68
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate
CID 5133072
N-benzyl-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzamide
CID 25354438
tert-butyl 4-[N'-[2-[(3-methoxybenzoyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111043070
3-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 9158911
ethyl 4-[4-[(3-methoxybenzoyl)amino]phenyl]piperazine-1-carboxylate
CID 112984389
3-methoxy-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 17226023
tert-butyl 4-[4-[(4-chlorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 162652866
N-[[4-(dimethylamino)phenyl]methyl]-3-methoxybenzamide
CID 17462321
3-methoxy-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 111290999
3-methoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 108759230
tert-butyl 7-(benzylcarbamoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 67161584
N-[(3-hydroxyphenyl)methyl]-3-methoxybenzamide
CID 47292174

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[(3-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[(3-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate (CID 3698617) is tert-butyl 4-[4-[[(3-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[(3-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[(3-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate is COc1cccc(C(=O)NCc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1.
What is the InChIKey of tert-butyl 4-[4-[[(3-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate?
The InChIKey is LJXNISQWWBXAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-24(2,3)31-23(29)27-14-12-26(13-15-27)20-10-8-18(9-11-20)17-25-22(28)19-6-5-7-21(16-19)30-4/h5-11,16H,12-15,17H2,1-4H3,(H,25,28).
What are the key properties of tert-butyl 4-[4-[[(3-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[(3-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[(3-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 3698617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).