1-carbamimidoyl-3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,2-bis(2-morpholin-4-ylethyl)guanidine

C31H41FN8O3 — CID 70081885

IUPAC1-carbamimidoyl-3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,2-bis(2-morpholin-4-ylethyl)guanidine
SMILES[H]/N=C(\N)N(CCN1CCOCC1)/C(=N\CCN1CCOCC1)Nc1cc(C(C)c2ccc(-c3ccccc3)c(F)c2)no1
InChIInChI=1S/C31H41FN8O3/c1-23(25-7-8-26(27(32)21-25)24-5-3-2-4-6-24)28-22-29(43-37-28)36-31(35-9-10-38-13-17-41-18-14-38)40(30(33)34)12-11-39-15-19-42-20-16-39/h2-8,21-23H,9-20H2,1H3,(H3,33,34)(H,35,36)
InChIKeyCBNYLLYZYIBKPI-UHFFFAOYSA-N
MW592.72 g/mol
LogP3.26
Rot. Bonds10

About 1-carbamimidoyl-3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,2-bis(2-morpholin-4-ylethyl)guanidine

1-carbamimidoyl-3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,2-bis(2-morpholin-4-ylethyl)guanidine (PubChem CID 70081885) has the molecular formula C31H41FN8O3 and a molecular weight of 592.72 g/mol. Its IUPAC name is 1-carbamimidoyl-3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,2-bis(2-morpholin-4-ylethyl)guanidine.

Molecular Properties

Compound Name1-carbamimidoyl-3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,2-bis(2-morpholin-4-ylethyl)guanidine
PubChem CID70081885
Molecular FormulaC31H41FN8O3
Molecular Weight592.72 g/mol
Exact Mass592.33
IUPAC Name1-carbamimidoyl-3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,2-bis(2-morpholin-4-ylethyl)guanidine
SMILES[H]/N=C(\N)N(CCN1CCOCC1)/C(=N\CCN1CCOCC1)Nc1cc(C(C)c2ccc(-c3ccccc3)c(F)c2)no1
InChIInChI=1S/C31H41FN8O3/c1-23(25-7-8-26(27(32)21-25)24-5-3-2-4-6-24)28-22-29(43-37-28)36-31(35-9-10-38-13-17-41-18-14-38)40(30(33)34)12-11-39-15-19-42-20-16-39/h2-8,21-23H,9-20H2,1H3,(H3,33,34)(H,35,36)
InChIKeyCBNYLLYZYIBKPI-UHFFFAOYSA-N
XLogP3.26
TPSA128.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.72
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-carbamimidoyl-3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,2-bis(2-morpholin-4-ylethyl)guanidine?
The IUPAC name of 1-carbamimidoyl-3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,2-bis(2-morpholin-4-ylethyl)guanidine (CID 70081885) is 1-carbamimidoyl-3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,2-bis(2-morpholin-4-ylethyl)guanidine.
What is the SMILES notation for 1-carbamimidoyl-3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,2-bis(2-morpholin-4-ylethyl)guanidine?
The canonical SMILES for 1-carbamimidoyl-3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,2-bis(2-morpholin-4-ylethyl)guanidine is [H]/N=C(\N)N(CCN1CCOCC1)/C(=N\CCN1CCOCC1)Nc1cc(C(C)c2ccc(-c3ccccc3)c(F)c2)no1.
What is the InChIKey of 1-carbamimidoyl-3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,2-bis(2-morpholin-4-ylethyl)guanidine?
The InChIKey is CBNYLLYZYIBKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN8O3/c1-23(25-7-8-26(27(32)21-25)24-5-3-2-4-6-24)28-22-29(43-37-28)36-31(35-9-10-38-13-17-41-18-14-38)40(30(33)34)12-11-39-15-19-42-20-16-39/h2-8,21-23H,9-20H2,1H3,(H3,33,34)(H,35,36).
What are the key properties of 1-carbamimidoyl-3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,2-bis(2-morpholin-4-ylethyl)guanidine?
1-carbamimidoyl-3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,2-bis(2-morpholin-4-ylethyl)guanidine has a molecular weight of 592.72 g/mol, XLogP of 3.26, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamimidoyl-3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1,2-bis(2-morpholin-4-ylethyl)guanidine is sourced from PubChem (CID 70081885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).