benzoyl chloride;tert-butyl 4-benzoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-diethylethanamine;phenyl(piperazin-1-yl)methanone

C49H74ClN7O7 — CID 158865992

IUPACbenzoyl chloride;tert-butyl 4-benzoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-diethylethanamine;phenyl(piperazin-1-yl)methanone
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccccc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.CCN(CC)CC.O=C(Cl)c1ccccc1.O=C(c1ccccc1)N1CCNCC1
InChIInChI=1S/C16H22N2O3.C11H14N2O.C9H18N2O2.C7H5ClO.C6H15N/c1-16(2,3)21-15(20)18-11-9-17(10-12-18)14(19)13-7-5-4-6-8-13;14-11(10-4-2-1-3-5-10)13-8-6-12-7-9-13;1-9(2,3)13-8(12)11-6-4-10-5-7-11;8-7(9)6-4-2-1-3-5-6;1-4-7(5-2)6-3/h4-8H,9-12H2,1-3H3;1-5,12H,6-9H2;10H,4-7H2,1-3H3;1-5H;4-6H2,1-3H3
InChIKeyJBFVQGXYPPSADH-UHFFFAOYSA-N
MW908.63 g/mol
LogP7.35
Rot. Bonds6

About benzoyl chloride;tert-butyl 4-benzoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-diethylethanamine;phenyl(piperazin-1-yl)methanone

benzoyl chloride;tert-butyl 4-benzoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-diethylethanamine;phenyl(piperazin-1-yl)methanone (PubChem CID 158865992) has the molecular formula C49H74ClN7O7 and a molecular weight of 908.63 g/mol. Its IUPAC name is benzoyl chloride;tert-butyl 4-benzoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-diethylethanamine;phenyl(piperazin-1-yl)methanone.

Molecular Properties

Compound Namebenzoyl chloride;tert-butyl 4-benzoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-diethylethanamine;phenyl(piperazin-1-yl)methanone
PubChem CID158865992
Molecular FormulaC49H74ClN7O7
Molecular Weight908.63 g/mol
Exact Mass907.53
IUPAC Namebenzoyl chloride;tert-butyl 4-benzoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-diethylethanamine;phenyl(piperazin-1-yl)methanone
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccccc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.CCN(CC)CC.O=C(Cl)c1ccccc1.O=C(c1ccccc1)N1CCNCC1
InChIInChI=1S/C16H22N2O3.C11H14N2O.C9H18N2O2.C7H5ClO.C6H15N/c1-16(2,3)21-15(20)18-11-9-17(10-12-18)14(19)13-7-5-4-6-8-13;14-11(10-4-2-1-3-5-10)13-8-6-12-7-9-13;1-9(2,3)13-8(12)11-6-4-10-5-7-11;8-7(9)6-4-2-1-3-5-6;1-4-7(5-2)6-3/h4-8H,9-12H2,1-3H3;1-5,12H,6-9H2;10H,4-7H2,1-3H3;1-5H;4-6H2,1-3H3
InChIKeyJBFVQGXYPPSADH-UHFFFAOYSA-N
XLogP7.35
TPSA144.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.63
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

benzoic acid;tert-butyl piperazine-1-carboxylate;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone;phenyl(piperazin-1-yl)methanone
CID 161118548
ethane;phenyl(piperazin-1-yl)methanone
CID 91566193
butane;tert-butyl piperazine-1-carboxylate
CID 170170212
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
tert-butyl 4-(4-propylbenzoyl)piperazine-1-carboxylate
CID 52755296
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
CID 57439881
tert-butyl piperazine-1-carboxylate;nitroxyl
CID 172741064
4-(bromomethyl)benzoic acid;tert-butyl piperazine-1-carboxylate;4-(piperazin-1-ylmethyl)benzoic acid
CID 159200744
tert-butyl 5-benzyl-2,5,8-triazaspiro[3.5]nonane-2-carboxylate
CID 122235278
4-O,7-O-ditert-butyl 1-O-propan-2-yl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 58918460

Frequently Asked Questions

What is the IUPAC name of benzoyl chloride;tert-butyl 4-benzoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-diethylethanamine;phenyl(piperazin-1-yl)methanone?
The IUPAC name of benzoyl chloride;tert-butyl 4-benzoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-diethylethanamine;phenyl(piperazin-1-yl)methanone (CID 158865992) is benzoyl chloride;tert-butyl 4-benzoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-diethylethanamine;phenyl(piperazin-1-yl)methanone.
What is the SMILES notation for benzoyl chloride;tert-butyl 4-benzoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-diethylethanamine;phenyl(piperazin-1-yl)methanone?
The canonical SMILES for benzoyl chloride;tert-butyl 4-benzoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-diethylethanamine;phenyl(piperazin-1-yl)methanone is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccccc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.CCN(CC)CC.O=C(Cl)c1ccccc1.O=C(c1ccccc1)N1CCNCC1.
What is the InChIKey of benzoyl chloride;tert-butyl 4-benzoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-diethylethanamine;phenyl(piperazin-1-yl)methanone?
The InChIKey is JBFVQGXYPPSADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3.C11H14N2O.C9H18N2O2.C7H5ClO.C6H15N/c1-16(2,3)21-15(20)18-11-9-17(10-12-18)14(19)13-7-5-4-6-8-13;14-11(10-4-2-1-3-5-10)13-8-6-12-7-9-13;1-9(2,3)13-8(12)11-6-4-10-5-7-11;8-7(9)6-4-2-1-3-5-6;1-4-7(5-2)6-3/h4-8H,9-12H2,1-3H3;1-5,12H,6-9H2;10H,4-7H2,1-3H3;1-5H;4-6H2,1-3H3.
What are the key properties of benzoyl chloride;tert-butyl 4-benzoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-diethylethanamine;phenyl(piperazin-1-yl)methanone?
benzoyl chloride;tert-butyl 4-benzoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-diethylethanamine;phenyl(piperazin-1-yl)methanone has a molecular weight of 908.63 g/mol, XLogP of 7.35, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl chloride;tert-butyl 4-benzoylpiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-diethylethanamine;phenyl(piperazin-1-yl)methanone is sourced from PubChem (CID 158865992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).