2-butyl-1-carbamimidoylguanidine;3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione;hydrochloride

C28H38ClFN8O3 — CID 176529554

IUPAC2-butyl-1-carbamimidoylguanidine;3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione;hydrochloride
SMILESCl.O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1.[H]/N=C(\N)N/C(N)=N/CCCC
InChIInChI=1S/C22H22FN3O3.C6H15N5.ClH/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29;1-2-3-4-10-6(9)11-5(7)8;/h1-8,16H,9-14H2,(H,24,29);2-4H2,1H3,(H6,7,8,9,10,11);1H
InChIKeyDDHIMAQSOPHJNK-UHFFFAOYSA-N
MW589.12 g/mol
LogP2.43
Rot. Bonds8

About 2-butyl-1-carbamimidoylguanidine;3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione;hydrochloride

2-butyl-1-carbamimidoylguanidine;3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione;hydrochloride (PubChem CID 176529554) has the molecular formula C28H38ClFN8O3 and a molecular weight of 589.12 g/mol. Its IUPAC name is 2-butyl-1-carbamimidoylguanidine;3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione;hydrochloride.

Molecular Properties

Compound Name2-butyl-1-carbamimidoylguanidine;3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione;hydrochloride
PubChem CID176529554
Molecular FormulaC28H38ClFN8O3
Molecular Weight589.12 g/mol
Exact Mass588.27
IUPAC Name2-butyl-1-carbamimidoylguanidine;3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione;hydrochloride
SMILESCl.O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1.[H]/N=C(\N)N/C(N)=N/CCCC
InChIInChI=1S/C22H22FN3O3.C6H15N5.ClH/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29;1-2-3-4-10-6(9)11-5(7)8;/h1-8,16H,9-14H2,(H,24,29);2-4H2,1H3,(H6,7,8,9,10,11);1H
InChIKeyDDHIMAQSOPHJNK-UHFFFAOYSA-N
XLogP2.43
TPSA175.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.12
LogP ≤ 52.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-carbamimidoylguanidine;3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione;hydrochloride?
The IUPAC name of 2-butyl-1-carbamimidoylguanidine;3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione;hydrochloride (CID 176529554) is 2-butyl-1-carbamimidoylguanidine;3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione;hydrochloride.
What is the SMILES notation for 2-butyl-1-carbamimidoylguanidine;3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione;hydrochloride?
The canonical SMILES for 2-butyl-1-carbamimidoylguanidine;3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione;hydrochloride is Cl.O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1.[H]/N=C(\N)N/C(N)=N/CCCC.
What is the InChIKey of 2-butyl-1-carbamimidoylguanidine;3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione;hydrochloride?
The InChIKey is DDHIMAQSOPHJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3.C6H15N5.ClH/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29;1-2-3-4-10-6(9)11-5(7)8;/h1-8,16H,9-14H2,(H,24,29);2-4H2,1H3,(H6,7,8,9,10,11);1H.
What are the key properties of 2-butyl-1-carbamimidoylguanidine;3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione;hydrochloride?
2-butyl-1-carbamimidoylguanidine;3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione;hydrochloride has a molecular weight of 589.12 g/mol, XLogP of 2.43, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-carbamimidoylguanidine;3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione;hydrochloride is sourced from PubChem (CID 176529554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).