tert-butyl N-[2-[(2R)-3-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-methylpropanoyl]phenyl]carbamate

C25H41N3O4 — CID 124863472

IUPACtert-butyl N-[2-[(2R)-3-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-methylpropanoyl]phenyl]carbamate
SMILESCCOCCN1CCN(C[C@@H](C)C(=O)c2ccccc2NC(=O)OC(C)(C)C)C[C@@H]1CC
InChIInChI=1S/C25H41N3O4/c1-7-20-18-27(13-14-28(20)15-16-31-8-2)17-19(3)23(29)21-11-9-10-12-22(21)26-24(30)32-25(4,5)6/h9-12,19-20H,7-8,13-18H2,1-6H3,(H,26,30)/t19-,20+/m1/s1
InChIKeySHTSUYDYNQWHCN-UXHICEINSA-N
MW447.62 g/mol
LogP4.29
Rot. Bonds10

About tert-butyl N-[2-[(2R)-3-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-methylpropanoyl]phenyl]carbamate

tert-butyl N-[2-[(2R)-3-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-methylpropanoyl]phenyl]carbamate (PubChem CID 124863472) has the molecular formula C25H41N3O4 and a molecular weight of 447.62 g/mol. Its IUPAC name is tert-butyl N-[2-[(2R)-3-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-methylpropanoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2R)-3-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-methylpropanoyl]phenyl]carbamate
PubChem CID124863472
Molecular FormulaC25H41N3O4
Molecular Weight447.62 g/mol
Exact Mass447.31
IUPAC Nametert-butyl N-[2-[(2R)-3-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-methylpropanoyl]phenyl]carbamate
SMILESCCOCCN1CCN(C[C@@H](C)C(=O)c2ccccc2NC(=O)OC(C)(C)C)C[C@@H]1CC
InChIInChI=1S/C25H41N3O4/c1-7-20-18-27(13-14-28(20)15-16-31-8-2)17-19(3)23(29)21-11-9-10-12-22(21)26-24(30)32-25(4,5)6/h9-12,19-20H,7-8,13-18H2,1-6H3,(H,26,30)/t19-,20+/m1/s1
InChIKeySHTSUYDYNQWHCN-UXHICEINSA-N
XLogP4.29
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2R)-3-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-methylpropanoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2R)-3-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-methylpropanoyl]phenyl]carbamate (CID 124863472) is tert-butyl N-[2-[(2R)-3-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-methylpropanoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2R)-3-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-methylpropanoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2R)-3-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-methylpropanoyl]phenyl]carbamate is CCOCCN1CCN(C[C@@H](C)C(=O)c2ccccc2NC(=O)OC(C)(C)C)C[C@@H]1CC.
What is the InChIKey of tert-butyl N-[2-[(2R)-3-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-methylpropanoyl]phenyl]carbamate?
The InChIKey is SHTSUYDYNQWHCN-UXHICEINSA-N. The full InChI is InChI=1S/C25H41N3O4/c1-7-20-18-27(13-14-28(20)15-16-31-8-2)17-19(3)23(29)21-11-9-10-12-22(21)26-24(30)32-25(4,5)6/h9-12,19-20H,7-8,13-18H2,1-6H3,(H,26,30)/t19-,20+/m1/s1.
What are the key properties of tert-butyl N-[2-[(2R)-3-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-methylpropanoyl]phenyl]carbamate?
tert-butyl N-[2-[(2R)-3-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-methylpropanoyl]phenyl]carbamate has a molecular weight of 447.62 g/mol, XLogP of 4.29, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2R)-3-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-methylpropanoyl]phenyl]carbamate is sourced from PubChem (CID 124863472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).