benzoic acid;tert-butyl piperazine-1-carboxylate;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone;phenyl(piperazin-1-yl)methanone

C46H60N6O8 — CID 161118548

IUPACbenzoic acid;tert-butyl piperazine-1-carboxylate;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone;phenyl(piperazin-1-yl)methanone
SMILESCC(C)(C)OC(=O)N1CCNCC1.C[C@@H]1CN(C(=O)c2ccccc2)CCN1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(c1ccccc1)N1CCNCC1
InChIInChI=1S/C12H16N2O.C11H14N2O.C9H18N2O2.2C7H6O2/c1-10-9-14(8-7-13-10)12(15)11-5-3-2-4-6-11;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;2*8-7(9)6-4-2-1-3-5-6/h2-6,10,13H,7-9H2,1H3;1-5,12H,6-9H2;10H,4-7H2,1-3H3;2*1-5H,(H,8,9)/t10-;;;;/m1..../s1
InChIKeyUKQILDXJOHZMML-USOZLSCGSA-N
MW825.02 g/mol
LogP5.45
Rot. Bonds4

About benzoic acid;tert-butyl piperazine-1-carboxylate;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone;phenyl(piperazin-1-yl)methanone

benzoic acid;tert-butyl piperazine-1-carboxylate;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone;phenyl(piperazin-1-yl)methanone (PubChem CID 161118548) has the molecular formula C46H60N6O8 and a molecular weight of 825.02 g/mol. Its IUPAC name is benzoic acid;tert-butyl piperazine-1-carboxylate;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone;phenyl(piperazin-1-yl)methanone.

Molecular Properties

Compound Namebenzoic acid;tert-butyl piperazine-1-carboxylate;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone;phenyl(piperazin-1-yl)methanone
PubChem CID161118548
Molecular FormulaC46H60N6O8
Molecular Weight825.02 g/mol
Exact Mass824.45
IUPAC Namebenzoic acid;tert-butyl piperazine-1-carboxylate;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone;phenyl(piperazin-1-yl)methanone
SMILESCC(C)(C)OC(=O)N1CCNCC1.C[C@@H]1CN(C(=O)c2ccccc2)CCN1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(c1ccccc1)N1CCNCC1
InChIInChI=1S/C12H16N2O.C11H14N2O.C9H18N2O2.2C7H6O2/c1-10-9-14(8-7-13-10)12(15)11-5-3-2-4-6-11;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;2*8-7(9)6-4-2-1-3-5-6/h2-6,10,13H,7-9H2,1H3;1-5,12H,6-9H2;10H,4-7H2,1-3H3;2*1-5H,(H,8,9)/t10-;;;;/m1..../s1
InChIKeyUKQILDXJOHZMML-USOZLSCGSA-N
XLogP5.45
TPSA180.85 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.02
LogP ≤ 55.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

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ethane;phenyl(piperazin-1-yl)methanone
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tert-butyl 3-methylpiperazine-1-carboxylate;hydrochloride
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benzoyl chloride;(2R)-2-methylpiperazine;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone
CID 159736559
tert-butyl 3-phenylpiperazine-1-carboxylate
CID 2735358
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
tert-butyl (3S)-3-methylpiperazine-1-carboxylate;N,N-diethylethanamine
CID 159911213
tert-butyl (3R)-3-methylpiperazine-1-carboxylate;N,N-diethylethanamine
CID 159911212
(4-methoxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427852
tert-butyl piperazine-1-carboxylate;nitroxyl
CID 172741064
1-[4-(3-methylpiperazine-1-carbonyl)phenyl]ethanone;hydrochloride
CID 119576231

Frequently Asked Questions

What is the IUPAC name of benzoic acid;tert-butyl piperazine-1-carboxylate;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone;phenyl(piperazin-1-yl)methanone?
The IUPAC name of benzoic acid;tert-butyl piperazine-1-carboxylate;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone;phenyl(piperazin-1-yl)methanone (CID 161118548) is benzoic acid;tert-butyl piperazine-1-carboxylate;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone;phenyl(piperazin-1-yl)methanone.
What is the SMILES notation for benzoic acid;tert-butyl piperazine-1-carboxylate;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone;phenyl(piperazin-1-yl)methanone?
The canonical SMILES for benzoic acid;tert-butyl piperazine-1-carboxylate;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone;phenyl(piperazin-1-yl)methanone is CC(C)(C)OC(=O)N1CCNCC1.C[C@@H]1CN(C(=O)c2ccccc2)CCN1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(c1ccccc1)N1CCNCC1.
What is the InChIKey of benzoic acid;tert-butyl piperazine-1-carboxylate;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone;phenyl(piperazin-1-yl)methanone?
The InChIKey is UKQILDXJOHZMML-USOZLSCGSA-N. The full InChI is InChI=1S/C12H16N2O.C11H14N2O.C9H18N2O2.2C7H6O2/c1-10-9-14(8-7-13-10)12(15)11-5-3-2-4-6-11;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;2*8-7(9)6-4-2-1-3-5-6/h2-6,10,13H,7-9H2,1H3;1-5,12H,6-9H2;10H,4-7H2,1-3H3;2*1-5H,(H,8,9)/t10-;;;;/m1..../s1.
What are the key properties of benzoic acid;tert-butyl piperazine-1-carboxylate;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone;phenyl(piperazin-1-yl)methanone?
benzoic acid;tert-butyl piperazine-1-carboxylate;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone;phenyl(piperazin-1-yl)methanone has a molecular weight of 825.02 g/mol, XLogP of 5.45, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;tert-butyl piperazine-1-carboxylate;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone;phenyl(piperazin-1-yl)methanone is sourced from PubChem (CID 161118548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).