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

C17H30N4O2 — CID 107246453

IUPACtert-butyl N-cyclopropyl-N-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]carbamate
SMILESCCCn1cncc1CNCCN(C(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C17H30N4O2/c1-5-9-20-13-19-12-15(20)11-18-8-10-21(14-6-7-14)16(22)23-17(2,3)4/h12-14,18H,5-11H2,1-4H3
InChIKeyWCEFWRKQKIDOEM-UHFFFAOYSA-N
MW322.45 g/mol
LogP2.78
Rot. Bonds8

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

tert-butyl N-cyclopropyl-N-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]carbamate (PubChem CID 107246453) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]carbamate
PubChem CID107246453
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Nametert-butyl N-cyclopropyl-N-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]carbamate
SMILESCCCn1cncc1CNCCN(C(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C17H30N4O2/c1-5-9-20-13-19-12-15(20)11-18-8-10-21(14-6-7-14)16(22)23-17(2,3)4/h12-14,18H,5-11H2,1-4H3
InChIKeyWCEFWRKQKIDOEM-UHFFFAOYSA-N
XLogP2.78
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(1H-imidazol-4-yl)methyl]carbamate
CID 57321556
N-[2-(1-isopropyl-5-methyl-1H-imidazol-2-yl)ethyl]-N'-propylurea
CID 91923975
tert-butyl 3-amino-5H,6H,7H,8H-imidazo(1,5-a)pyrazine-7-carboxylate hydrochloride
CID 165589107
methyl N-((1-methyl-1H-imidazol-4-yl)methyl)carbamate
CID 165859620
1-{2-[1-(Cyclopropylmethyl)-5-methyl-1H-imidazol-2-YL]ethyl}-3-propylurea
CID 91911720
1-[2-(1-Cyclopropyl-5-methylimidazol-2-yl)ethyl]-3-propan-2-ylurea
CID 91923841
N-{2-[1-(cyclopropylmethyl)-5-methyl-1H-imidazol-2-yl]ethyl}-N'-ethylurea
CID 91923962
Tert-butyl 4-methyl-1h-imidazole-1-carboxylate
CID 21256699
N-t-boc-histamine
CID 129862202
N-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]cyclopropanecarboxamide
CID 60312126
N~2~-[(dimethylamino)carbonyl]-N~1~-[(1-isobutyl-1H-imidazol-5-yl)methyl]glycinamide
CID 91783805
(3S)-N-methyl-3-[methyl-[(3-propan-2-ylimidazol-4-yl)methyl]amino]butanamide
CID 99944463

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-cyclopropyl-N-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]carbamate (CID 107246453) is tert-butyl N-cyclopropyl-N-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-cyclopropyl-N-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]carbamate is CCCn1cncc1CNCCN(C(=O)OC(C)(C)C)C1CC1.
What is the InChIKey of tert-butyl N-cyclopropyl-N-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]carbamate?
The InChIKey is WCEFWRKQKIDOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-5-9-20-13-19-12-15(20)11-18-8-10-21(14-6-7-14)16(22)23-17(2,3)4/h12-14,18H,5-11H2,1-4H3.
What are the key properties of tert-butyl N-cyclopropyl-N-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]carbamate?
tert-butyl N-cyclopropyl-N-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]carbamate has a molecular weight of 322.45 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopropyl-N-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]carbamate is sourced from PubChem (CID 107246453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).