N-cyclopropyl-2-[4-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide

C21H35N5O3 — CID 111378968

IUPACN-cyclopropyl-2-[4-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide
SMILESCCOCCC/N=C(\NCCc1ccco1)N1CCN(CC(=O)NC2CC2)CC1
InChIInChI=1S/C21H35N5O3/c1-2-28-15-4-9-22-21(23-10-8-19-5-3-16-29-19)26-13-11-25(12-14-26)17-20(27)24-18-6-7-18/h3,5,16,18H,2,4,6-15,17H2,1H3,(H,22,23)(H,24,27)
InChIKeyNCUPTFXPVRPLEA-UHFFFAOYSA-N
MW405.54 g/mol
LogP1.09
Rot. Bonds11

About N-cyclopropyl-2-[4-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide

N-cyclopropyl-2-[4-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide (PubChem CID 111378968) has the molecular formula C21H35N5O3 and a molecular weight of 405.54 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[4-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide
PubChem CID111378968
Molecular FormulaC21H35N5O3
Molecular Weight405.54 g/mol
Exact Mass405.27
IUPAC NameN-cyclopropyl-2-[4-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide
SMILESCCOCCC/N=C(\NCCc1ccco1)N1CCN(CC(=O)NC2CC2)CC1
InChIInChI=1S/C21H35N5O3/c1-2-28-15-4-9-22-21(23-10-8-19-5-3-16-29-19)26-13-11-25(12-14-26)17-20(27)24-18-6-7-18/h3,5,16,18H,2,4,6-15,17H2,1H3,(H,22,23)(H,24,27)
InChIKeyNCUPTFXPVRPLEA-UHFFFAOYSA-N
XLogP1.09
TPSA82.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111412165
N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111419870
N'-(3-ethoxypropyl)-4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111166558
ethyl 1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155299
N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301967
N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(1,2-oxazol-3-ylmethyl)piperazine-1-carboximidamide
CID 110057768
tert-butyl N-[1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730559
tert-butyl N-[1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730558
N'-butyl-N-[2-(furan-2-yl)ethyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide
CID 111367585
ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111163869
N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(2-methoxyethyl)-3,5-dimethylpiperazine-1-carboximidamide
CID 110060790
ethyl 4-[[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate
CID 110054966

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[4-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide?
The IUPAC name of N-cyclopropyl-2-[4-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide (CID 111378968) is N-cyclopropyl-2-[4-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[4-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-cyclopropyl-2-[4-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide is CCOCCC/N=C(\NCCc1ccco1)N1CCN(CC(=O)NC2CC2)CC1.
What is the InChIKey of N-cyclopropyl-2-[4-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide?
The InChIKey is NCUPTFXPVRPLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O3/c1-2-28-15-4-9-22-21(23-10-8-19-5-3-16-29-19)26-13-11-25(12-14-26)17-20(27)24-18-6-7-18/h3,5,16,18H,2,4,6-15,17H2,1H3,(H,22,23)(H,24,27).
What are the key properties of N-cyclopropyl-2-[4-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide?
N-cyclopropyl-2-[4-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide has a molecular weight of 405.54 g/mol, XLogP of 1.09, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[4-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 111378968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).