tert-butyl N-[2-ethyl-2-(3-imidazol-1-ylpropylcarbamoylamino)butyl]carbamate

C18H33N5O3 — CID 71848258

IUPACtert-butyl N-[2-ethyl-2-(3-imidazol-1-ylpropylcarbamoylamino)butyl]carbamate
SMILESCCC(CC)(CNC(=O)OC(C)(C)C)NC(=O)NCCCn1ccnc1
InChIInChI=1S/C18H33N5O3/c1-6-18(7-2,13-21-16(25)26-17(3,4)5)22-15(24)20-9-8-11-23-12-10-19-14-23/h10,12,14H,6-9,11,13H2,1-5H3,(H,21,25)(H2,20,22,24)
InChIKeyLKAPPXKDWYQXCV-UHFFFAOYSA-N
MW367.49 g/mol
LogP2.66
Rot. Bonds9

About tert-butyl N-[2-ethyl-2-(3-imidazol-1-ylpropylcarbamoylamino)butyl]carbamate

tert-butyl N-[2-ethyl-2-(3-imidazol-1-ylpropylcarbamoylamino)butyl]carbamate (PubChem CID 71848258) has the molecular formula C18H33N5O3 and a molecular weight of 367.49 g/mol. Its IUPAC name is tert-butyl N-[2-ethyl-2-(3-imidazol-1-ylpropylcarbamoylamino)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-ethyl-2-(3-imidazol-1-ylpropylcarbamoylamino)butyl]carbamate
PubChem CID71848258
Molecular FormulaC18H33N5O3
Molecular Weight367.49 g/mol
Exact Mass367.26
IUPAC Nametert-butyl N-[2-ethyl-2-(3-imidazol-1-ylpropylcarbamoylamino)butyl]carbamate
SMILESCCC(CC)(CNC(=O)OC(C)(C)C)NC(=O)NCCCn1ccnc1
InChIInChI=1S/C18H33N5O3/c1-6-18(7-2,13-21-16(25)26-17(3,4)5)22-15(24)20-9-8-11-23-12-10-19-14-23/h10,12,14H,6-9,11,13H2,1-5H3,(H,21,25)(H2,20,22,24)
InChIKeyLKAPPXKDWYQXCV-UHFFFAOYSA-N
XLogP2.66
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-imidazol-1-ylbutylcarbamoylamino)-2-methylbutanoic acid
CID 79800984
2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)-2-methylpropanoic acid
CID 66172623
tert-butyl N-[4-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]phenyl]carbamate
CID 39977884
tert-butyl N-[4-(2-imidazol-1-ylethylcarbamoylamino)phenyl]carbamate
CID 56827057
[2-(3-imidazol-1-ylpropylcarbamoylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 166864861
tert-butyl N-[3-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)amino]propyl]carbamate
CID 103821872
1-(4-imidazol-1-ylbutyl)-3-methylurea
CID 115589253
tert-butyl N-[3-[[ethylamino-(2-imidazol-1-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111886454
4-(3-imidazol-1-ylpropylcarbamoylamino)butanoic acid
CID 61184653
3-amino-N-(3-imidazol-1-ylpropyl)-3-methylbutanamide
CID 64686152
3-(ethylamino)-N-(3-imidazol-1-ylpropyl)propanamide
CID 62833387
3-imidazol-1-ylpropylurea
CID 22179621

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-ethyl-2-(3-imidazol-1-ylpropylcarbamoylamino)butyl]carbamate?
The IUPAC name of tert-butyl N-[2-ethyl-2-(3-imidazol-1-ylpropylcarbamoylamino)butyl]carbamate (CID 71848258) is tert-butyl N-[2-ethyl-2-(3-imidazol-1-ylpropylcarbamoylamino)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-ethyl-2-(3-imidazol-1-ylpropylcarbamoylamino)butyl]carbamate?
The canonical SMILES for tert-butyl N-[2-ethyl-2-(3-imidazol-1-ylpropylcarbamoylamino)butyl]carbamate is CCC(CC)(CNC(=O)OC(C)(C)C)NC(=O)NCCCn1ccnc1.
What is the InChIKey of tert-butyl N-[2-ethyl-2-(3-imidazol-1-ylpropylcarbamoylamino)butyl]carbamate?
The InChIKey is LKAPPXKDWYQXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O3/c1-6-18(7-2,13-21-16(25)26-17(3,4)5)22-15(24)20-9-8-11-23-12-10-19-14-23/h10,12,14H,6-9,11,13H2,1-5H3,(H,21,25)(H2,20,22,24).
What are the key properties of tert-butyl N-[2-ethyl-2-(3-imidazol-1-ylpropylcarbamoylamino)butyl]carbamate?
tert-butyl N-[2-ethyl-2-(3-imidazol-1-ylpropylcarbamoylamino)butyl]carbamate has a molecular weight of 367.49 g/mol, XLogP of 2.66, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-ethyl-2-(3-imidazol-1-ylpropylcarbamoylamino)butyl]carbamate is sourced from PubChem (CID 71848258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).