N-[N'-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide

C31H40BrFN4O2 — CID 59701004

IUPACN-[N'-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide
SMILESCOc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N/C(N)=N/C1CCC(N(CC2CC2)CC2CC2)CC1
InChIInChI=1S/C31H40BrFN4O2/c1-39-29-16-10-23(32)17-22(29)9-15-26-27(3-2-4-28(26)33)30(38)36-31(34)35-24-11-13-25(14-12-24)37(18-20-5-6-20)19-21-7-8-21/h2-4,10,16-17,20-21,24-25H,5-9,11-15,18-19H2,1H3,(H3,34,35,36,38)
InChIKeyFAXILRIZQBNNRL-UHFFFAOYSA-N
MW599.59 g/mol
LogP5.86
Rot. Bonds11

About N-[N'-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide

N-[N'-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide (PubChem CID 59701004) has the molecular formula C31H40BrFN4O2 and a molecular weight of 599.59 g/mol. Its IUPAC name is N-[N'-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[N'-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide
PubChem CID59701004
Molecular FormulaC31H40BrFN4O2
Molecular Weight599.59 g/mol
Exact Mass598.23
IUPAC NameN-[N'-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide
SMILESCOc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N/C(N)=N/C1CCC(N(CC2CC2)CC2CC2)CC1
InChIInChI=1S/C31H40BrFN4O2/c1-39-29-16-10-23(32)17-22(29)9-15-26-27(3-2-4-28(26)33)30(38)36-31(34)35-24-11-13-25(14-12-24)37(18-20-5-6-20)19-21-7-8-21/h2-4,10,16-17,20-21,24-25H,5-9,11-15,18-19H2,1H3,(H3,34,35,36,38)
InChIKeyFAXILRIZQBNNRL-UHFFFAOYSA-N
XLogP5.86
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.59
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-(N'-cyclohexylcarbamimidoyl)-3-fluorobenzamide;N-(cyclopropylmethyl)pentan-1-amine
CID 142904768
2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluoro-N-[N'-(1-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]benzamide
CID 10008127
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'-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]benzamide;N-hexan-3-ylformamide
CID 142904692
N-[amino-[N-[2-(1-methylpyrrolidin-2-yl)ethyl]anilino]methylidene]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide
CID 91191431
1-(2-amino-3-fluorophenyl)-2-(5-bromo-2-methoxyphenyl)ethanone
CID 116597773
2-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid
CID 59701026
2-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-[N'-(2-methylpropyl)carbamimidoyl]thiophene-3-carboxamide
CID 11743831
5-chloro-N-(N'-cyclohexylcarbamimidoyl)-2-methoxybenzamide
CID 4176736
2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-1-methyl-4,5-dihydroimidazole
CID 59715225
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
1-[2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-4,5-dihydroimidazol-1-yl]-2-(2,4,5-trifluorophenyl)ethanone
CID 177313747

Frequently Asked Questions

What is the IUPAC name of N-[N'-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide?
The IUPAC name of N-[N'-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide (CID 59701004) is N-[N'-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide.
What is the SMILES notation for N-[N'-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide?
The canonical SMILES for N-[N'-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide is COc1ccc(Br)cc1CCc1c(F)cccc1C(=O)N/C(N)=N/C1CCC(N(CC2CC2)CC2CC2)CC1.
What is the InChIKey of N-[N'-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide?
The InChIKey is FAXILRIZQBNNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40BrFN4O2/c1-39-29-16-10-23(32)17-22(29)9-15-26-27(3-2-4-28(26)33)30(38)36-31(34)35-24-11-13-25(14-12-24)37(18-20-5-6-20)19-21-7-8-21/h2-4,10,16-17,20-21,24-25H,5-9,11-15,18-19H2,1H3,(H3,34,35,36,38).
What are the key properties of N-[N'-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide?
N-[N'-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide has a molecular weight of 599.59 g/mol, XLogP of 5.86, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide is sourced from PubChem (CID 59701004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).