tert-butyl N-[1-cyclopropyl-2-[(3-ethylimidazol-4-yl)methylamino]ethyl]carbamate

C16H28N4O2 — CID 107244046

IUPACtert-butyl N-[1-cyclopropyl-2-[(3-ethylimidazol-4-yl)methylamino]ethyl]carbamate
SMILESCCn1cncc1CNCC(NC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C16H28N4O2/c1-5-20-11-18-9-13(20)8-17-10-14(12-6-7-12)19-15(21)22-16(2,3)4/h9,11-12,14,17H,5-8,10H2,1-4H3,(H,19,21)
InChIKeyDXJMTAKIUDCPNF-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.30
Rot. Bonds7

About tert-butyl N-[1-cyclopropyl-2-[(3-ethylimidazol-4-yl)methylamino]ethyl]carbamate

tert-butyl N-[1-cyclopropyl-2-[(3-ethylimidazol-4-yl)methylamino]ethyl]carbamate (PubChem CID 107244046) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is tert-butyl N-[1-cyclopropyl-2-[(3-ethylimidazol-4-yl)methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-cyclopropyl-2-[(3-ethylimidazol-4-yl)methylamino]ethyl]carbamate
PubChem CID107244046
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Nametert-butyl N-[1-cyclopropyl-2-[(3-ethylimidazol-4-yl)methylamino]ethyl]carbamate
SMILESCCn1cncc1CNCC(NC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C16H28N4O2/c1-5-20-11-18-9-13(20)8-17-10-14(12-6-7-12)19-15(21)22-16(2,3)4/h9,11-12,14,17H,5-8,10H2,1-4H3,(H,19,21)
InChIKeyDXJMTAKIUDCPNF-UHFFFAOYSA-N
XLogP2.30
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[(3-ethylimidazol-4-yl)methylamino]propyl]carbamate
CID 107248116
tert-butyl N-[2-[(3-ethylimidazol-4-yl)methylamino]cyclopropyl]carbamate
CID 107237586
tert-butyl N-[2-[(5-chloro-1,3-thiazol-2-yl)methylamino]-1-cyclopropylethyl]carbamate
CID 104879550
tert-butyl N-[1-cyclopropyl-2-[(3,5-dichlorophenyl)methylamino]ethyl]carbamate
CID 107243924
tert-butyl N-[1-cyclopropyl-2-(pyridin-2-ylmethylamino)ethyl]carbamate
CID 103872270
tert-butyl N-[1-cyclopropyl-2-[(4-methoxyphenyl)methylamino]ethyl]carbamate
CID 103872184
tert-butyl N-[1-cyclopropyl-2-[(1-propylpyrrol-3-yl)methylamino]ethyl]carbamate
CID 103527591
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 2-[[(3-ethylimidazol-4-yl)methylamino]methyl]piperidine-1-carboxylate
CID 107246802
tert-butyl N-[(1R)-1-(3-ethylimidazol-4-yl)ethyl]carbamate
CID 114986134
tert-butyl N-[1-cyclopropyl-2-(hexylamino)ethyl]carbamate
CID 107243932

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-cyclopropyl-2-[(3-ethylimidazol-4-yl)methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-cyclopropyl-2-[(3-ethylimidazol-4-yl)methylamino]ethyl]carbamate (CID 107244046) is tert-butyl N-[1-cyclopropyl-2-[(3-ethylimidazol-4-yl)methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-cyclopropyl-2-[(3-ethylimidazol-4-yl)methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-cyclopropyl-2-[(3-ethylimidazol-4-yl)methylamino]ethyl]carbamate is CCn1cncc1CNCC(NC(=O)OC(C)(C)C)C1CC1.
What is the InChIKey of tert-butyl N-[1-cyclopropyl-2-[(3-ethylimidazol-4-yl)methylamino]ethyl]carbamate?
The InChIKey is DXJMTAKIUDCPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-5-20-11-18-9-13(20)8-17-10-14(12-6-7-12)19-15(21)22-16(2,3)4/h9,11-12,14,17H,5-8,10H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[1-cyclopropyl-2-[(3-ethylimidazol-4-yl)methylamino]ethyl]carbamate?
tert-butyl N-[1-cyclopropyl-2-[(3-ethylimidazol-4-yl)methylamino]ethyl]carbamate has a molecular weight of 308.43 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-cyclopropyl-2-[(3-ethylimidazol-4-yl)methylamino]ethyl]carbamate is sourced from PubChem (CID 107244046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).