tert-butyl N-cyclopropyl-N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate

C21H33N5O4 — CID 111168065

IUPACtert-butyl N-cyclopropyl-N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCN(C(=O)OC(C)(C)C)C1CC1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H33N5O4/c1-21(2,3)30-20(28)26(16-7-8-16)10-9-23-19(22-4)25-13-11-24(12-14-25)18(27)17-6-5-15-29-17/h5-6,15-16H,7-14H2,1-4H3,(H,22,23)
InChIKeyQKRGOUOWNDGZJX-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.01
Rot. Bonds5

About tert-butyl N-cyclopropyl-N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate

tert-butyl N-cyclopropyl-N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate (PubChem CID 111168065) has the molecular formula C21H33N5O4 and a molecular weight of 419.53 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate
PubChem CID111168065
Molecular FormulaC21H33N5O4
Molecular Weight419.53 g/mol
Exact Mass419.25
IUPAC Nametert-butyl N-cyclopropyl-N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCN(C(=O)OC(C)(C)C)C1CC1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H33N5O4/c1-21(2,3)30-20(28)26(16-7-8-16)10-9-23-19(22-4)25-13-11-24(12-14-25)18(27)17-6-5-15-29-17/h5-6,15-16H,7-14H2,1-4H3,(H,22,23)
InChIKeyQKRGOUOWNDGZJX-UHFFFAOYSA-N
XLogP2.01
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-cyclopropyl-N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-ethyl-N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate
CID 111169000
N-[2-[benzyl(methyl)amino]ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111167108
4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111168515
N-butyl-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111166854
4-(furan-2-carbonyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111168423
4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111168514
N-(3-cyclohexyloxypropyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111166877
tert-butyl N-[2-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111167622
tert-butyl N-cyclopropyl-N-[2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111526706
4-(furan-2-carbonyl)-N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 119130496
tert-butyl N-cyclopropyl-N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate
CID 111738344
4-(furan-2-carbonyl)-N'-methyl-N-(2-morpholin-4-ylethyl)piperazine-1-carboximidamide
CID 119130385

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-cyclopropyl-N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate (CID 111168065) is tert-butyl N-cyclopropyl-N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-cyclopropyl-N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate is C/N=C(\NCCN(C(=O)OC(C)(C)C)C1CC1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of tert-butyl N-cyclopropyl-N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate?
The InChIKey is QKRGOUOWNDGZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O4/c1-21(2,3)30-20(28)26(16-7-8-16)10-9-23-19(22-4)25-13-11-24(12-14-25)18(27)17-6-5-15-29-17/h5-6,15-16H,7-14H2,1-4H3,(H,22,23).
What are the key properties of tert-butyl N-cyclopropyl-N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate?
tert-butyl N-cyclopropyl-N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate has a molecular weight of 419.53 g/mol, XLogP of 2.01, 5 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-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111168065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).