[N-(3,5-diacetylphenyl)-N'-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamimidoyl]urea

C27H34FN5O3 — CID 70109812

IUPAC[N-(3,5-diacetylphenyl)-N'-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamimidoyl]urea
SMILESCC(=O)c1cc(N/C(=N/CCCN2CCCC(Cc3ccc(F)cc3)C2)NC(N)=O)cc(C(C)=O)c1
InChIInChI=1S/C27H34FN5O3/c1-18(34)22-14-23(19(2)35)16-25(15-22)31-27(32-26(29)36)30-10-4-12-33-11-3-5-21(17-33)13-20-6-8-24(28)9-7-20/h6-9,14-16,21H,3-5,10-13,17H2,1-2H3,(H4,29,30,31,32,36)
InChIKeyXZDOUKBZIZTAGP-UHFFFAOYSA-N
MW495.60 g/mol
LogP4.01
Rot. Bonds9

About [N-(3,5-diacetylphenyl)-N'-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamimidoyl]urea

[N-(3,5-diacetylphenyl)-N'-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamimidoyl]urea (PubChem CID 70109812) has the molecular formula C27H34FN5O3 and a molecular weight of 495.60 g/mol. Its IUPAC name is [N-(3,5-diacetylphenyl)-N'-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamimidoyl]urea.

Molecular Properties

Compound Name[N-(3,5-diacetylphenyl)-N'-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamimidoyl]urea
PubChem CID70109812
Molecular FormulaC27H34FN5O3
Molecular Weight495.60 g/mol
Exact Mass495.26
IUPAC Name[N-(3,5-diacetylphenyl)-N'-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamimidoyl]urea
SMILESCC(=O)c1cc(N/C(=N/CCCN2CCCC(Cc3ccc(F)cc3)C2)NC(N)=O)cc(C(C)=O)c1
InChIInChI=1S/C27H34FN5O3/c1-18(34)22-14-23(19(2)35)16-25(15-22)31-27(32-26(29)36)30-10-4-12-33-11-3-5-21(17-33)13-20-6-8-24(28)9-7-20/h6-9,14-16,21H,3-5,10-13,17H2,1-2H3,(H4,29,30,31,32,36)
InChIKeyXZDOUKBZIZTAGP-UHFFFAOYSA-N
XLogP4.01
TPSA116.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.01
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of [N-(3,5-diacetylphenyl)-N'-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamimidoyl]urea?
The IUPAC name of [N-(3,5-diacetylphenyl)-N'-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamimidoyl]urea (CID 70109812) is [N-(3,5-diacetylphenyl)-N'-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamimidoyl]urea.
What is the SMILES notation for [N-(3,5-diacetylphenyl)-N'-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamimidoyl]urea?
The canonical SMILES for [N-(3,5-diacetylphenyl)-N'-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamimidoyl]urea is CC(=O)c1cc(N/C(=N/CCCN2CCCC(Cc3ccc(F)cc3)C2)NC(N)=O)cc(C(C)=O)c1.
What is the InChIKey of [N-(3,5-diacetylphenyl)-N'-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamimidoyl]urea?
The InChIKey is XZDOUKBZIZTAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O3/c1-18(34)22-14-23(19(2)35)16-25(15-22)31-27(32-26(29)36)30-10-4-12-33-11-3-5-21(17-33)13-20-6-8-24(28)9-7-20/h6-9,14-16,21H,3-5,10-13,17H2,1-2H3,(H4,29,30,31,32,36).
What are the key properties of [N-(3,5-diacetylphenyl)-N'-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamimidoyl]urea?
[N-(3,5-diacetylphenyl)-N'-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamimidoyl]urea has a molecular weight of 495.60 g/mol, XLogP of 4.01, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [N-(3,5-diacetylphenyl)-N'-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamimidoyl]urea is sourced from PubChem (CID 70109812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).