tert-butyl N-[1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]ethyl]carbamate

C21H35N3O2 — CID 123928269

IUPACtert-butyl N-[1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1ccc(CN2CCN(C(C)C)CC2)cc1
InChIInChI=1S/C21H35N3O2/c1-16(2)24-13-11-23(12-14-24)15-18-7-9-19(10-8-18)17(3)22-20(25)26-21(4,5)6/h7-10,16-17H,11-15H2,1-6H3,(H,22,25)
InChIKeyVEVZBXZEBCHUHM-UHFFFAOYSA-N
MW361.53 g/mol
LogP3.80
Rot. Bonds5

About tert-butyl N-[1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]ethyl]carbamate

tert-butyl N-[1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]ethyl]carbamate (PubChem CID 123928269) has the molecular formula C21H35N3O2 and a molecular weight of 361.53 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]ethyl]carbamate
PubChem CID123928269
Molecular FormulaC21H35N3O2
Molecular Weight361.53 g/mol
Exact Mass361.27
IUPAC Nametert-butyl N-[1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1ccc(CN2CCN(C(C)C)CC2)cc1
InChIInChI=1S/C21H35N3O2/c1-16(2)24-13-11-23(12-14-24)15-18-7-9-19(10-8-18)17(3)22-20(25)26-21(4,5)6/h7-10,16-17H,11-15H2,1-6H3,(H,22,25)
InChIKeyVEVZBXZEBCHUHM-UHFFFAOYSA-N
XLogP3.80
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1S)-1-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethyl]carbamate
CID 129386231
tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]carbamate
CID 89479163
tert-butyl N-[(1R)-1-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylcarbamoyl]phenyl]ethyl]carbamate
CID 171673596
tert-butyl N-[1-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 58393122
tert-butyl N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamate
CID 10516674
tert-butyl 4-[[4-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 126540077
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
tert-butyl N-[(1S)-1-[4-(1-hydroxypropyl)phenyl]ethyl]carbamate
CID 59861757
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
CID 158971973
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]ethyl]carbamate (CID 123928269) is tert-butyl N-[1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1ccc(CN2CCN(C(C)C)CC2)cc1.
What is the InChIKey of tert-butyl N-[1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]ethyl]carbamate?
The InChIKey is VEVZBXZEBCHUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O2/c1-16(2)24-13-11-23(12-14-24)15-18-7-9-19(10-8-18)17(3)22-20(25)26-21(4,5)6/h7-10,16-17H,11-15H2,1-6H3,(H,22,25).
What are the key properties of tert-butyl N-[1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]ethyl]carbamate?
tert-butyl N-[1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]ethyl]carbamate has a molecular weight of 361.53 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 123928269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).