tert-butyl N-[1-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]cyclopentyl]carbamate

C23H36N4O3 — CID 86883181

IUPACtert-butyl N-[1-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]cyclopentyl]carbamate
SMILESCc1cc(NC(=O)C2(NC(=O)OC(C)(C)C)CCCC2)ccc1N1CCN(C)CC1
InChIInChI=1S/C23H36N4O3/c1-17-16-18(8-9-19(17)27-14-12-26(5)13-15-27)24-20(28)23(10-6-7-11-23)25-21(29)30-22(2,3)4/h8-9,16H,6-7,10-15H2,1-5H3,(H,24,28)(H,25,29)
InChIKeyPTYNVEYKNJIQPV-UHFFFAOYSA-N
MW416.57 g/mol
LogP3.52
Rot. Bonds4

About tert-butyl N-[1-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]cyclopentyl]carbamate

tert-butyl N-[1-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]cyclopentyl]carbamate (PubChem CID 86883181) has the molecular formula C23H36N4O3 and a molecular weight of 416.57 g/mol. Its IUPAC name is tert-butyl N-[1-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]cyclopentyl]carbamate
PubChem CID86883181
Molecular FormulaC23H36N4O3
Molecular Weight416.57 g/mol
Exact Mass416.28
IUPAC Nametert-butyl N-[1-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]cyclopentyl]carbamate
SMILESCc1cc(NC(=O)C2(NC(=O)OC(C)(C)C)CCCC2)ccc1N1CCN(C)CC1
InChIInChI=1S/C23H36N4O3/c1-17-16-18(8-9-19(17)27-14-12-26(5)13-15-27)24-20(28)23(10-6-7-11-23)25-21(29)30-22(2,3)4/h8-9,16H,6-7,10-15H2,1-5H3,(H,24,28)(H,25,29)
InChIKeyPTYNVEYKNJIQPV-UHFFFAOYSA-N
XLogP3.52
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[[3-chloro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamoyl]oxan-4-yl]carbamate
CID 90851000
trans-(1S,2S)-2-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide
CID 25344418
5-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazole-3-carboxamide
CID 39727257
tert-butyl N-[1-[[(5R)-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]carbamoyl]cyclobutyl]carbamate
CID 146205331
2-(4-chlorophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 51273382
2-(4-bromophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 38172833
ethyl (E)-3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoate
CID 58826723
(2E)-2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]phenyl]methylidene]butanoic acid
CID 66795276
tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274
3-methyl-4-(4-methylpiperazin-1-yl)benzoic acid
CID 62121474
tert-butyl N-[1-[(1,4-dimethylpiperidin-4-yl)carbamoyl]cyclopropyl]carbamate
CID 134435769
tert-butyl N-[1-[[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]carbamoyl]cyclopentyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[1-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]cyclopentyl]carbamate (CID 86883181) is tert-butyl N-[1-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]cyclopentyl]carbamate is Cc1cc(NC(=O)C2(NC(=O)OC(C)(C)C)CCCC2)ccc1N1CCN(C)CC1.
What is the InChIKey of tert-butyl N-[1-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]cyclopentyl]carbamate?
The InChIKey is PTYNVEYKNJIQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3/c1-17-16-18(8-9-19(17)27-14-12-26(5)13-15-27)24-20(28)23(10-6-7-11-23)25-21(29)30-22(2,3)4/h8-9,16H,6-7,10-15H2,1-5H3,(H,24,28)(H,25,29).
What are the key properties of tert-butyl N-[1-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]cyclopentyl]carbamate?
tert-butyl N-[1-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]cyclopentyl]carbamate has a molecular weight of 416.57 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]cyclopentyl]carbamate is sourced from PubChem (CID 86883181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).