tert-butyl N-[1-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]butan-2-yl]carbamate

C18H33N3O2 — CID 107250486

IUPACtert-butyl N-[1-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]butan-2-yl]carbamate
SMILESCCC(CNCc1cc(C)n(CC)c1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H33N3O2/c1-8-16(20-17(22)23-18(5,6)7)12-19-11-15-10-13(3)21(9-2)14(15)4/h10,16,19H,8-9,11-12H2,1-7H3,(H,20,22)
InChIKeyCGYDGTDGDZYIMB-UHFFFAOYSA-N
MW323.48 g/mol
LogP3.52
Rot. Bonds7

About tert-butyl N-[1-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]butan-2-yl]carbamate

tert-butyl N-[1-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]butan-2-yl]carbamate (PubChem CID 107250486) has the molecular formula C18H33N3O2 and a molecular weight of 323.48 g/mol. Its IUPAC name is tert-butyl N-[1-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]butan-2-yl]carbamate
PubChem CID107250486
Molecular FormulaC18H33N3O2
Molecular Weight323.48 g/mol
Exact Mass323.26
IUPAC Nametert-butyl N-[1-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]butan-2-yl]carbamate
SMILESCCC(CNCc1cc(C)n(CC)c1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H33N3O2/c1-8-16(20-17(22)23-18(5,6)7)12-19-11-15-10-13(3)21(9-2)14(15)4/h10,16,19H,8-9,11-12H2,1-7H3,(H,20,22)
InChIKeyCGYDGTDGDZYIMB-UHFFFAOYSA-N
XLogP3.52
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[(2-hydroxy-5-methoxyphenyl)methylamino]butan-2-yl]carbamate
CID 107250677
tert-butyl N-[1-[(3,5-dibromo-4-hydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 107741164
tert-butyl N-[1-[(3,5-difluoro-4-hydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 107250323
tert-butyl N-[1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate
CID 107250270
tert-butyl N-[1-[(1-methylpyrrol-2-yl)methylamino]butan-2-yl]carbamate
CID 107250372
tert-butyl N-[1-[(3-hydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 107250360
2-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]thiophen-2-yl]acetic acid
CID 107250155
tert-butyl N-[1-(1,3-thiazol-2-ylmethylamino)butan-2-yl]carbamate
CID 107250464
tert-butyl N-[1-[(1-tert-butylpyrazol-4-yl)methylamino]butan-2-yl]carbamate
CID 107250458
tert-butyl N-[1-[[3-(methoxymethyl)phenyl]methylamino]butan-2-yl]carbamate
CID 107250395
tert-butyl N-[1-[(1-tert-butyltriazol-4-yl)methylamino]butan-2-yl]carbamate
CID 107250505
tert-butyl N-[1-[(3-bromo-4-chlorophenyl)methylamino]butan-2-yl]carbamate
CID 107250724

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]butan-2-yl]carbamate (CID 107250486) is tert-butyl N-[1-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]butan-2-yl]carbamate is CCC(CNCc1cc(C)n(CC)c1C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]butan-2-yl]carbamate?
The InChIKey is CGYDGTDGDZYIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2/c1-8-16(20-17(22)23-18(5,6)7)12-19-11-15-10-13(3)21(9-2)14(15)4/h10,16,19H,8-9,11-12H2,1-7H3,(H,20,22).
What are the key properties of tert-butyl N-[1-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]butan-2-yl]carbamate?
tert-butyl N-[1-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]butan-2-yl]carbamate has a molecular weight of 323.48 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]butan-2-yl]carbamate is sourced from PubChem (CID 107250486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).