2-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-(N'-cyclohexylcarbamimidoyl)-3-fluorobenzamide;N-(cyclopropylmethyl)pentan-1-amine

C32H46BrFN4O2 — CID 142904768

IUPAC2-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-(N'-cyclohexylcarbamimidoyl)-3-fluorobenzamide;N-(cyclopropylmethyl)pentan-1-amine
SMILESCCCCCNCC1CC1.COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N/C(N)=N/C1CCCCC1
InChIInChI=1S/C23H27BrFN3O2.C9H19N/c1-30-21-13-11-16(24)14-15(21)10-12-18-19(8-5-9-20(18)25)22(29)28-23(26)27-17-6-3-2-4-7-17;1-2-3-4-7-10-8-9-5-6-9/h5,8-9,11,13-14,17H,2-4,6-7,10,12H2,1H3,(H3,26,27,28,29);9-10H,2-8H2,1H3
InChIKeyWQEBJGXHUVYYHR-UHFFFAOYSA-N
MW617.65 g/mol
LogP6.94
Rot. Bonds12

About 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-(N'-cyclohexylcarbamimidoyl)-3-fluorobenzamide;N-(cyclopropylmethyl)pentan-1-amine

2-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-(N'-cyclohexylcarbamimidoyl)-3-fluorobenzamide;N-(cyclopropylmethyl)pentan-1-amine (PubChem CID 142904768) has the molecular formula C32H46BrFN4O2 and a molecular weight of 617.65 g/mol. Its IUPAC name is 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-(N'-cyclohexylcarbamimidoyl)-3-fluorobenzamide;N-(cyclopropylmethyl)pentan-1-amine.

Molecular Properties

Compound Name2-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-(N'-cyclohexylcarbamimidoyl)-3-fluorobenzamide;N-(cyclopropylmethyl)pentan-1-amine
PubChem CID142904768
Molecular FormulaC32H46BrFN4O2
Molecular Weight617.65 g/mol
Exact Mass616.28
IUPAC Name2-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-(N'-cyclohexylcarbamimidoyl)-3-fluorobenzamide;N-(cyclopropylmethyl)pentan-1-amine
SMILESCCCCCNCC1CC1.COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N/C(N)=N/C1CCCCC1
InChIInChI=1S/C23H27BrFN3O2.C9H19N/c1-30-21-13-11-16(24)14-15(21)10-12-18-19(8-5-9-20(18)25)22(29)28-23(26)27-17-6-3-2-4-7-17;1-2-3-4-7-10-8-9-5-6-9/h5,8-9,11,13-14,17H,2-4,6-7,10,12H2,1H3,(H3,26,27,28,29);9-10H,2-8H2,1H3
InChIKeyWQEBJGXHUVYYHR-UHFFFAOYSA-N
XLogP6.94
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.65
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

N-[N'-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide
CID 59701004
N-[N'-[4-[(1-amino-1-oxopentan-2-yl)amino]butyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide
CID 142904699
2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluoro-N-[N'-(1-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]benzamide
CID 10008127
2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluoro-N-[N'-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]benzamide;N-hexan-3-ylformamide
CID 142904692
5-chloro-N-(N'-cyclohexylcarbamimidoyl)-2-methoxybenzamide
CID 4176736
N-[amino-[N-[2-(1-methylpyrrolidin-2-yl)ethyl]anilino]methylidene]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide
CID 91191431
2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
CID 59715386
N-[2-(5-bromo-2-methoxyphenyl)ethyl]cyclopentanecarboxamide
CID 110788021
1-(2-amino-3-fluorophenyl)-2-(5-bromo-2-methoxyphenyl)ethanone
CID 116597773
1-[4-[[amino-[[2-[2-[5-bromo-3-[(Z)-2-cyclopropylethenyl]-2-methylphenyl]ethyl]-3-fluorobenzoyl]amino]methylidene]amino]butyl]piperidine-4-carboxamide
CID 89155268
5-bromo-N-heptyl-2-methoxybenzamide
CID 17094234
2-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-[N'-(2-methylpropyl)carbamimidoyl]thiophene-3-carboxamide
CID 11743831

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-(N'-cyclohexylcarbamimidoyl)-3-fluorobenzamide;N-(cyclopropylmethyl)pentan-1-amine?
The IUPAC name of 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-(N'-cyclohexylcarbamimidoyl)-3-fluorobenzamide;N-(cyclopropylmethyl)pentan-1-amine (CID 142904768) is 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-(N'-cyclohexylcarbamimidoyl)-3-fluorobenzamide;N-(cyclopropylmethyl)pentan-1-amine.
What is the SMILES notation for 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-(N'-cyclohexylcarbamimidoyl)-3-fluorobenzamide;N-(cyclopropylmethyl)pentan-1-amine?
The canonical SMILES for 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-(N'-cyclohexylcarbamimidoyl)-3-fluorobenzamide;N-(cyclopropylmethyl)pentan-1-amine is CCCCCNCC1CC1.COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N/C(N)=N/C1CCCCC1.
What is the InChIKey of 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-(N'-cyclohexylcarbamimidoyl)-3-fluorobenzamide;N-(cyclopropylmethyl)pentan-1-amine?
The InChIKey is WQEBJGXHUVYYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrFN3O2.C9H19N/c1-30-21-13-11-16(24)14-15(21)10-12-18-19(8-5-9-20(18)25)22(29)28-23(26)27-17-6-3-2-4-7-17;1-2-3-4-7-10-8-9-5-6-9/h5,8-9,11,13-14,17H,2-4,6-7,10,12H2,1H3,(H3,26,27,28,29);9-10H,2-8H2,1H3.
What are the key properties of 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-(N'-cyclohexylcarbamimidoyl)-3-fluorobenzamide;N-(cyclopropylmethyl)pentan-1-amine?
2-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-(N'-cyclohexylcarbamimidoyl)-3-fluorobenzamide;N-(cyclopropylmethyl)pentan-1-amine has a molecular weight of 617.65 g/mol, XLogP of 6.94, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-(N'-cyclohexylcarbamimidoyl)-3-fluorobenzamide;N-(cyclopropylmethyl)pentan-1-amine is sourced from PubChem (CID 142904768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).