tert-butyl N-ethyl-N-[(2R)-1-[[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]amino]propan-2-yl]carbamate

C19H38N4O3 — CID 119050582

IUPACtert-butyl N-ethyl-N-[(2R)-1-[[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]amino]propan-2-yl]carbamate
SMILESCCN(C(=O)OC(C)(C)C)[C@H](C)CNC(=O)C(C)(C)N1CCN(C)CC1
InChIInChI=1S/C19H38N4O3/c1-9-23(17(25)26-18(3,4)5)15(2)14-20-16(24)19(6,7)22-12-10-21(8)11-13-22/h15H,9-14H2,1-8H3,(H,20,24)/t15-/m1/s1
InChIKeyCKUIVSKXVAOTFK-OAHLLOKOSA-N
MW370.54 g/mol
LogP1.77
Rot. Bonds6

About tert-butyl N-ethyl-N-[(2R)-1-[[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]amino]propan-2-yl]carbamate

tert-butyl N-ethyl-N-[(2R)-1-[[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]amino]propan-2-yl]carbamate (PubChem CID 119050582) has the molecular formula C19H38N4O3 and a molecular weight of 370.54 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[(2R)-1-[[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[(2R)-1-[[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]amino]propan-2-yl]carbamate
PubChem CID119050582
Molecular FormulaC19H38N4O3
Molecular Weight370.54 g/mol
Exact Mass370.29
IUPAC Nametert-butyl N-ethyl-N-[(2R)-1-[[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]amino]propan-2-yl]carbamate
SMILESCCN(C(=O)OC(C)(C)C)[C@H](C)CNC(=O)C(C)(C)N1CCN(C)CC1
InChIInChI=1S/C19H38N4O3/c1-9-23(17(25)26-18(3,4)5)15(2)14-20-16(24)19(6,7)22-12-10-21(8)11-13-22/h15H,9-14H2,1-8H3,(H,20,24)/t15-/m1/s1
InChIKeyCKUIVSKXVAOTFK-OAHLLOKOSA-N
XLogP1.77
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[(2R)-1-[[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[(2R)-1-[[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]amino]propan-2-yl]carbamate (CID 119050582) is tert-butyl N-ethyl-N-[(2R)-1-[[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[(2R)-1-[[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[(2R)-1-[[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]amino]propan-2-yl]carbamate is CCN(C(=O)OC(C)(C)C)[C@H](C)CNC(=O)C(C)(C)N1CCN(C)CC1.
What is the InChIKey of tert-butyl N-ethyl-N-[(2R)-1-[[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]amino]propan-2-yl]carbamate?
The InChIKey is CKUIVSKXVAOTFK-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H38N4O3/c1-9-23(17(25)26-18(3,4)5)15(2)14-20-16(24)19(6,7)22-12-10-21(8)11-13-22/h15H,9-14H2,1-8H3,(H,20,24)/t15-/m1/s1.
What are the key properties of tert-butyl N-ethyl-N-[(2R)-1-[[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]amino]propan-2-yl]carbamate?
tert-butyl N-ethyl-N-[(2R)-1-[[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]amino]propan-2-yl]carbamate has a molecular weight of 370.54 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[(2R)-1-[[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 119050582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).