tert-butyl N-ethyl-N-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]carbamate

C16H30N4O2 — CID 107245444

IUPACtert-butyl N-ethyl-N-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]carbamate
SMILESCCCn1cncc1CNCCN(CC)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30N4O2/c1-6-9-20-13-18-12-14(20)11-17-8-10-19(7-2)15(21)22-16(3,4)5/h12-13,17H,6-11H2,1-5H3
InChIKeyDKWAZYSVZLZXDZ-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.64
Rot. Bonds8

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

tert-butyl N-ethyl-N-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]carbamate (PubChem CID 107245444) has the molecular formula C16H30N4O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]carbamate
PubChem CID107245444
Molecular FormulaC16H30N4O2
Molecular Weight310.44 g/mol
Exact Mass310.24
IUPAC Nametert-butyl N-ethyl-N-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]carbamate
SMILESCCCn1cncc1CNCCN(CC)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30N4O2/c1-6-9-20-13-18-12-14(20)11-17-8-10-19(7-2)15(21)22-16(3,4)5/h12-13,17H,6-11H2,1-5H3
InChIKeyDKWAZYSVZLZXDZ-UHFFFAOYSA-N
XLogP2.64
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-cyclopropyl-N-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]carbamate
CID 107246453
N'-ethyl-N'-methyl-N-[(3-propylimidazol-4-yl)methyl]ethane-1,2-diamine
CID 66131979
tert-butyl N-ethyl-N-[2-(1,3-oxazol-5-ylmethylamino)ethyl]carbamate
CID 107245513
3-[(3-propylimidazol-4-yl)methylamino]propanoic acid
CID 66133554
N,2,2-trimethyl-3-[(3-propylimidazol-4-yl)methylamino]propanamide
CID 114167185
1,1-dimethyl-3-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]urea
CID 83116947
tert-butyl N-propyl-N-[2-(pyridin-4-ylmethylamino)ethyl]carbamate
CID 103846743
tert-butyl N-[2-[(3-propylimidazol-4-yl)methylamino]pentyl]carbamate
CID 107253763
tert-butyl N-ethyl-N-[2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]ethyl]carbamate
CID 107245523
tert-butyl N-ethyl-N-[2-[(2,4,5-trimethylphenyl)methylamino]ethyl]carbamate
CID 107245427
N-[(3-propylimidazol-4-yl)methyl]but-3-yn-1-amine
CID 66130391
N'-methyl-N'-propan-2-yl-N-[(3-propylimidazol-4-yl)methyl]butane-1,4-diamine
CID 66131380

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]carbamate (CID 107245444) is tert-butyl N-ethyl-N-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]carbamate is CCCn1cncc1CNCCN(CC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-ethyl-N-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]carbamate?
The InChIKey is DKWAZYSVZLZXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O2/c1-6-9-20-13-18-12-14(20)11-17-8-10-19(7-2)15(21)22-16(3,4)5/h12-13,17H,6-11H2,1-5H3.
What are the key properties of tert-butyl N-ethyl-N-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]carbamate?
tert-butyl N-ethyl-N-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]carbamate has a molecular weight of 310.44 g/mol, XLogP of 2.64, 8 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-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]carbamate is sourced from PubChem (CID 107245444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).