tert-butyl N-[1-cyclopropyl-2-[(1-propylpyrrol-3-yl)methylamino]ethyl]carbamate

C18H31N3O2 — CID 103527591

IUPACtert-butyl N-[1-cyclopropyl-2-[(1-propylpyrrol-3-yl)methylamino]ethyl]carbamate
SMILESCCCn1ccc(CNCC(NC(=O)OC(C)(C)C)C2CC2)c1
InChIInChI=1S/C18H31N3O2/c1-5-9-21-10-8-14(13-21)11-19-12-16(15-6-7-15)20-17(22)23-18(2,3)4/h8,10,13,15-16,19H,5-7,9,11-12H2,1-4H3,(H,20,22)
InChIKeyBNQHODWLSYDEEG-UHFFFAOYSA-N
MW321.47 g/mol
LogP3.29
Rot. Bonds8

About tert-butyl N-[1-cyclopropyl-2-[(1-propylpyrrol-3-yl)methylamino]ethyl]carbamate

tert-butyl N-[1-cyclopropyl-2-[(1-propylpyrrol-3-yl)methylamino]ethyl]carbamate (PubChem CID 103527591) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is tert-butyl N-[1-cyclopropyl-2-[(1-propylpyrrol-3-yl)methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-cyclopropyl-2-[(1-propylpyrrol-3-yl)methylamino]ethyl]carbamate
PubChem CID103527591
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Nametert-butyl N-[1-cyclopropyl-2-[(1-propylpyrrol-3-yl)methylamino]ethyl]carbamate
SMILESCCCn1ccc(CNCC(NC(=O)OC(C)(C)C)C2CC2)c1
InChIInChI=1S/C18H31N3O2/c1-5-9-21-10-8-14(13-21)11-19-12-16(15-6-7-15)20-17(22)23-18(2,3)4/h8,10,13,15-16,19H,5-7,9,11-12H2,1-4H3,(H,20,22)
InChIKeyBNQHODWLSYDEEG-UHFFFAOYSA-N
XLogP3.29
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-cyclopropyl-2-[(4-methoxyphenyl)methylamino]ethyl]carbamate
CID 103872184
tert-butyl N-[1-cyclopropyl-2-[(3,5-dichlorophenyl)methylamino]ethyl]carbamate
CID 107243924
tert-butyl N-[1-cyclopropyl-2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]carbamate
CID 103872203
tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]-1-cyclopropylethyl]carbamate
CID 107243963
tert-butyl N-[1-cyclopropyl-2-[(2-fluorophenyl)methylamino]ethyl]carbamate
CID 103872299
tert-butyl N-[1-cyclopropyl-2-(furan-2-ylmethylamino)ethyl]carbamate
CID 103872258
tert-butyl N-[1-cyclopropyl-2-(pyridin-2-ylmethylamino)ethyl]carbamate
CID 103872270
tert-butyl N-[1-cyclopropyl-2-[(3-ethylimidazol-4-yl)methylamino]ethyl]carbamate
CID 107244046
tert-butyl N-[1-cyclopropyl-2-(hexylamino)ethyl]carbamate
CID 107243932
tert-butyl N-[2-[(5-chloro-1,3-thiazol-2-yl)methylamino]-1-cyclopropylethyl]carbamate
CID 104879550
tert-butyl N-[3-methyl-1-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate
CID 103872055
tert-butyl N-[1-cyclopropyl-2-(2-phenylpropylamino)ethyl]carbamate
CID 107095366

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-cyclopropyl-2-[(1-propylpyrrol-3-yl)methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-cyclopropyl-2-[(1-propylpyrrol-3-yl)methylamino]ethyl]carbamate (CID 103527591) is tert-butyl N-[1-cyclopropyl-2-[(1-propylpyrrol-3-yl)methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-cyclopropyl-2-[(1-propylpyrrol-3-yl)methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-cyclopropyl-2-[(1-propylpyrrol-3-yl)methylamino]ethyl]carbamate is CCCn1ccc(CNCC(NC(=O)OC(C)(C)C)C2CC2)c1.
What is the InChIKey of tert-butyl N-[1-cyclopropyl-2-[(1-propylpyrrol-3-yl)methylamino]ethyl]carbamate?
The InChIKey is BNQHODWLSYDEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-5-9-21-10-8-14(13-21)11-19-12-16(15-6-7-15)20-17(22)23-18(2,3)4/h8,10,13,15-16,19H,5-7,9,11-12H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl N-[1-cyclopropyl-2-[(1-propylpyrrol-3-yl)methylamino]ethyl]carbamate?
tert-butyl N-[1-cyclopropyl-2-[(1-propylpyrrol-3-yl)methylamino]ethyl]carbamate has a molecular weight of 321.47 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-cyclopropyl-2-[(1-propylpyrrol-3-yl)methylamino]ethyl]carbamate is sourced from PubChem (CID 103527591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).