2-amino-3-[amino-[3-(2-hydroxyethoxy)cyclopentyl]amino]-N'-[2-(3,4-difluorophenyl)cyclopropyl]butanimidamide

C20H31F2N5O2 — CID 123551060

IUPAC2-amino-3-[amino-[3-(2-hydroxyethoxy)cyclopentyl]amino]-N'-[2-(3,4-difluorophenyl)cyclopropyl]butanimidamide
SMILESCC(C(N)/C(N)=N/C1CC1c1ccc(F)c(F)c1)N(N)C1CCC(OCCO)C1
InChIInChI=1S/C20H31F2N5O2/c1-11(27(25)13-3-4-14(9-13)29-7-6-28)19(23)20(24)26-18-10-15(18)12-2-5-16(21)17(22)8-12/h2,5,8,11,13-15,18-19,28H,3-4,6-7,9-10,23,25H2,1H3,(H2,24,26)
InChIKeyOFGJMKPUXOEUSP-UHFFFAOYSA-N
MW411.50 g/mol
LogP1.00
Rot. Bonds9

About 2-amino-3-[amino-[3-(2-hydroxyethoxy)cyclopentyl]amino]-N'-[2-(3,4-difluorophenyl)cyclopropyl]butanimidamide

2-amino-3-[amino-[3-(2-hydroxyethoxy)cyclopentyl]amino]-N'-[2-(3,4-difluorophenyl)cyclopropyl]butanimidamide (PubChem CID 123551060) has the molecular formula C20H31F2N5O2 and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-amino-3-[amino-[3-(2-hydroxyethoxy)cyclopentyl]amino]-N'-[2-(3,4-difluorophenyl)cyclopropyl]butanimidamide.

Molecular Properties

Compound Name2-amino-3-[amino-[3-(2-hydroxyethoxy)cyclopentyl]amino]-N'-[2-(3,4-difluorophenyl)cyclopropyl]butanimidamide
PubChem CID123551060
Molecular FormulaC20H31F2N5O2
Molecular Weight411.50 g/mol
Exact Mass411.24
IUPAC Name2-amino-3-[amino-[3-(2-hydroxyethoxy)cyclopentyl]amino]-N'-[2-(3,4-difluorophenyl)cyclopropyl]butanimidamide
SMILESCC(C(N)/C(N)=N/C1CC1c1ccc(F)c(F)c1)N(N)C1CCC(OCCO)C1
InChIInChI=1S/C20H31F2N5O2/c1-11(27(25)13-3-4-14(9-13)29-7-6-28)19(23)20(24)26-18-10-15(18)12-2-5-16(21)17(22)8-12/h2,5,8,11,13-15,18-19,28H,3-4,6-7,9-10,23,25H2,1H3,(H2,24,26)
InChIKeyOFGJMKPUXOEUSP-UHFFFAOYSA-N
XLogP1.00
TPSA123.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[amino-[3-(2-hydroxyethoxy)cyclopentyl]amino]-N'-[2-(3,4-difluorophenyl)cyclopropyl]butanimidamide?
The IUPAC name of 2-amino-3-[amino-[3-(2-hydroxyethoxy)cyclopentyl]amino]-N'-[2-(3,4-difluorophenyl)cyclopropyl]butanimidamide (CID 123551060) is 2-amino-3-[amino-[3-(2-hydroxyethoxy)cyclopentyl]amino]-N'-[2-(3,4-difluorophenyl)cyclopropyl]butanimidamide.
What is the SMILES notation for 2-amino-3-[amino-[3-(2-hydroxyethoxy)cyclopentyl]amino]-N'-[2-(3,4-difluorophenyl)cyclopropyl]butanimidamide?
The canonical SMILES for 2-amino-3-[amino-[3-(2-hydroxyethoxy)cyclopentyl]amino]-N'-[2-(3,4-difluorophenyl)cyclopropyl]butanimidamide is CC(C(N)/C(N)=N/C1CC1c1ccc(F)c(F)c1)N(N)C1CCC(OCCO)C1.
What is the InChIKey of 2-amino-3-[amino-[3-(2-hydroxyethoxy)cyclopentyl]amino]-N'-[2-(3,4-difluorophenyl)cyclopropyl]butanimidamide?
The InChIKey is OFGJMKPUXOEUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F2N5O2/c1-11(27(25)13-3-4-14(9-13)29-7-6-28)19(23)20(24)26-18-10-15(18)12-2-5-16(21)17(22)8-12/h2,5,8,11,13-15,18-19,28H,3-4,6-7,9-10,23,25H2,1H3,(H2,24,26).
What are the key properties of 2-amino-3-[amino-[3-(2-hydroxyethoxy)cyclopentyl]amino]-N'-[2-(3,4-difluorophenyl)cyclopropyl]butanimidamide?
2-amino-3-[amino-[3-(2-hydroxyethoxy)cyclopentyl]amino]-N'-[2-(3,4-difluorophenyl)cyclopropyl]butanimidamide has a molecular weight of 411.50 g/mol, XLogP of 1.00, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[amino-[3-(2-hydroxyethoxy)cyclopentyl]amino]-N'-[2-(3,4-difluorophenyl)cyclopropyl]butanimidamide is sourced from PubChem (CID 123551060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).