tert-butyl N-[4-[(4-ethylpiperazin-1-yl)methyl]cyclopenta-1,3-dien-1-yl]carbamate

C17H29N3O2 — CID 70803896

IUPACtert-butyl N-[4-[(4-ethylpiperazin-1-yl)methyl]cyclopenta-1,3-dien-1-yl]carbamate
SMILESCCN1CCN(CC2=CC=C(NC(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C17H29N3O2/c1-5-19-8-10-20(11-9-19)13-14-6-7-15(12-14)18-16(21)22-17(2,3)4/h6-7H,5,8-13H2,1-4H3,(H,18,21)
InChIKeyCYHISGNONDHOLW-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.36
Rot. Bonds4

About tert-butyl N-[4-[(4-ethylpiperazin-1-yl)methyl]cyclopenta-1,3-dien-1-yl]carbamate

tert-butyl N-[4-[(4-ethylpiperazin-1-yl)methyl]cyclopenta-1,3-dien-1-yl]carbamate (PubChem CID 70803896) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is tert-butyl N-[4-[(4-ethylpiperazin-1-yl)methyl]cyclopenta-1,3-dien-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(4-ethylpiperazin-1-yl)methyl]cyclopenta-1,3-dien-1-yl]carbamate
PubChem CID70803896
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Nametert-butyl N-[4-[(4-ethylpiperazin-1-yl)methyl]cyclopenta-1,3-dien-1-yl]carbamate
SMILESCCN1CCN(CC2=CC=C(NC(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C17H29N3O2/c1-5-19-8-10-20(11-9-19)13-14-6-7-15(12-14)18-16(21)22-17(2,3)4/h6-7H,5,8-13H2,1-4H3,(H,18,21)
InChIKeyCYHISGNONDHOLW-UHFFFAOYSA-N
XLogP2.36
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(4-ethylpiperazin-1-yl)methyl]cyclopenta-1,3-dien-1-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[(4-ethylpiperazin-1-yl)methyl]cyclopenta-1,3-dien-1-yl]carbamate (CID 70803896) is tert-butyl N-[4-[(4-ethylpiperazin-1-yl)methyl]cyclopenta-1,3-dien-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(4-ethylpiperazin-1-yl)methyl]cyclopenta-1,3-dien-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(4-ethylpiperazin-1-yl)methyl]cyclopenta-1,3-dien-1-yl]carbamate is CCN1CCN(CC2=CC=C(NC(=O)OC(C)(C)C)C2)CC1.
What is the InChIKey of tert-butyl N-[4-[(4-ethylpiperazin-1-yl)methyl]cyclopenta-1,3-dien-1-yl]carbamate?
The InChIKey is CYHISGNONDHOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-5-19-8-10-20(11-9-19)13-14-6-7-15(12-14)18-16(21)22-17(2,3)4/h6-7H,5,8-13H2,1-4H3,(H,18,21).
What are the key properties of tert-butyl N-[4-[(4-ethylpiperazin-1-yl)methyl]cyclopenta-1,3-dien-1-yl]carbamate?
tert-butyl N-[4-[(4-ethylpiperazin-1-yl)methyl]cyclopenta-1,3-dien-1-yl]carbamate has a molecular weight of 307.44 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(4-ethylpiperazin-1-yl)methyl]cyclopenta-1,3-dien-1-yl]carbamate is sourced from PubChem (CID 70803896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).