tert-butyl N-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]carbamate

C24H31N3O3 — CID 9271219

IUPACtert-butyl N-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]carbamate
SMILESCc1cccc(N2CCN(C(=O)c3cccc(NC(=O)OC(C)(C)C)c3)CC2)c1C
InChIInChI=1S/C24H31N3O3/c1-17-8-6-11-21(18(17)2)26-12-14-27(15-13-26)22(28)19-9-7-10-20(16-19)25-23(29)30-24(3,4)5/h6-11,16H,12-15H2,1-5H3,(H,25,29)
InChIKeyHKXBGDDIBMULAB-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.61
Rot. Bonds3

About tert-butyl N-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]carbamate

tert-butyl N-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]carbamate (PubChem CID 9271219) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]carbamate
PubChem CID9271219
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Nametert-butyl N-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]carbamate
SMILESCc1cccc(N2CCN(C(=O)c3cccc(NC(=O)OC(C)(C)C)c3)CC2)c1C
InChIInChI=1S/C24H31N3O3/c1-17-8-6-11-21(18(17)2)26-12-14-27(15-13-26)22(28)19-9-7-10-20(16-19)25-23(29)30-24(3,4)5/h6-11,16H,12-15H2,1-5H3,(H,25,29)
InChIKeyHKXBGDDIBMULAB-UHFFFAOYSA-N
XLogP4.61
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-(pyrrolidine-1-carbonyl)phenyl]carbamate
CID 24540087
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tert-butyl N-[3-[4-(2-methylpropyl)piperazine-1-carbonyl]phenyl]carbamate
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tert-butyl N-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]carbamate
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tert-butyl N-[3-[4-(4-methylbenzoyl)piperidine-1-carbonyl]phenyl]carbamate
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tert-butyl N-[3-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]carbamate
CID 56534026
tert-butyl N-[3-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]phenyl]carbamate
CID 55641535
tert-butyl N-[3-[4-(1-phenyltetrazol-5-yl)piperazine-1-carbonyl]phenyl]carbamate
CID 55636525
tert-butyl N-[3-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]carbamate
CID 35368095
N-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide
CID 53091456
tert-butyl N-[3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]carbamate
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N-(3-acetylphenyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108950596

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]carbamate (CID 9271219) is tert-butyl N-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]carbamate is Cc1cccc(N2CCN(C(=O)c3cccc(NC(=O)OC(C)(C)C)c3)CC2)c1C.
What is the InChIKey of tert-butyl N-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]carbamate?
The InChIKey is HKXBGDDIBMULAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-17-8-6-11-21(18(17)2)26-12-14-27(15-13-26)22(28)19-9-7-10-20(16-19)25-23(29)30-24(3,4)5/h6-11,16H,12-15H2,1-5H3,(H,25,29).
What are the key properties of tert-butyl N-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]carbamate?
tert-butyl N-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]carbamate has a molecular weight of 409.53 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]carbamate is sourced from PubChem (CID 9271219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).