(2-fluorophenyl)methyl N-[3-[[2-chloro-4-(pentylamino)-1H-imidazole-5-carbonyl]amino]propyl]carbamate

C20H27ClFN5O3 — CID 71218077

IUPAC(2-fluorophenyl)methyl N-[3-[[2-chloro-4-(pentylamino)-1H-imidazole-5-carbonyl]amino]propyl]carbamate
SMILESCCCCCNc1nc(Cl)[nH]c1C(=O)NCCCNC(=O)OCc1ccccc1F
InChIInChI=1S/C20H27ClFN5O3/c1-2-3-6-10-23-17-16(26-19(21)27-17)18(28)24-11-7-12-25-20(29)30-13-14-8-4-5-9-15(14)22/h4-5,8-9,23H,2-3,6-7,10-13H2,1H3,(H,24,28)(H,25,29)(H,26,27)
InChIKeyAMLYNPHBUHHOEQ-UHFFFAOYSA-N
MW439.92 g/mol
LogP3.85
Rot. Bonds12

About (2-fluorophenyl)methyl N-[3-[[2-chloro-4-(pentylamino)-1H-imidazole-5-carbonyl]amino]propyl]carbamate

(2-fluorophenyl)methyl N-[3-[[2-chloro-4-(pentylamino)-1H-imidazole-5-carbonyl]amino]propyl]carbamate (PubChem CID 71218077) has the molecular formula C20H27ClFN5O3 and a molecular weight of 439.92 g/mol. Its IUPAC name is (2-fluorophenyl)methyl N-[3-[[2-chloro-4-(pentylamino)-1H-imidazole-5-carbonyl]amino]propyl]carbamate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl N-[3-[[2-chloro-4-(pentylamino)-1H-imidazole-5-carbonyl]amino]propyl]carbamate
PubChem CID71218077
Molecular FormulaC20H27ClFN5O3
Molecular Weight439.92 g/mol
Exact Mass439.18
IUPAC Name(2-fluorophenyl)methyl N-[3-[[2-chloro-4-(pentylamino)-1H-imidazole-5-carbonyl]amino]propyl]carbamate
SMILESCCCCCNc1nc(Cl)[nH]c1C(=O)NCCCNC(=O)OCc1ccccc1F
InChIInChI=1S/C20H27ClFN5O3/c1-2-3-6-10-23-17-16(26-19(21)27-17)18(28)24-11-7-12-25-20(29)30-13-14-8-4-5-9-15(14)22/h4-5,8-9,23H,2-3,6-7,10-13H2,1H3,(H,24,28)(H,25,29)(H,26,27)
InChIKeyAMLYNPHBUHHOEQ-UHFFFAOYSA-N
XLogP3.85
TPSA108.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl N-[3-[[2-chloro-4-(pentylamino)-1H-imidazole-5-carbonyl]amino]propyl]carbamate?
The IUPAC name of (2-fluorophenyl)methyl N-[3-[[2-chloro-4-(pentylamino)-1H-imidazole-5-carbonyl]amino]propyl]carbamate (CID 71218077) is (2-fluorophenyl)methyl N-[3-[[2-chloro-4-(pentylamino)-1H-imidazole-5-carbonyl]amino]propyl]carbamate.
What is the SMILES notation for (2-fluorophenyl)methyl N-[3-[[2-chloro-4-(pentylamino)-1H-imidazole-5-carbonyl]amino]propyl]carbamate?
The canonical SMILES for (2-fluorophenyl)methyl N-[3-[[2-chloro-4-(pentylamino)-1H-imidazole-5-carbonyl]amino]propyl]carbamate is CCCCCNc1nc(Cl)[nH]c1C(=O)NCCCNC(=O)OCc1ccccc1F.
What is the InChIKey of (2-fluorophenyl)methyl N-[3-[[2-chloro-4-(pentylamino)-1H-imidazole-5-carbonyl]amino]propyl]carbamate?
The InChIKey is AMLYNPHBUHHOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClFN5O3/c1-2-3-6-10-23-17-16(26-19(21)27-17)18(28)24-11-7-12-25-20(29)30-13-14-8-4-5-9-15(14)22/h4-5,8-9,23H,2-3,6-7,10-13H2,1H3,(H,24,28)(H,25,29)(H,26,27).
What are the key properties of (2-fluorophenyl)methyl N-[3-[[2-chloro-4-(pentylamino)-1H-imidazole-5-carbonyl]amino]propyl]carbamate?
(2-fluorophenyl)methyl N-[3-[[2-chloro-4-(pentylamino)-1H-imidazole-5-carbonyl]amino]propyl]carbamate has a molecular weight of 439.92 g/mol, XLogP of 3.85, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl N-[3-[[2-chloro-4-(pentylamino)-1H-imidazole-5-carbonyl]amino]propyl]carbamate is sourced from PubChem (CID 71218077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).