4-chloro-N-[N-cyclohexyl-N'-(2,2-dimethylpropyl)carbamimidoyl]-3-fluorobenzamide

C19H27ClFN3O — CID 67967003

IUPAC4-chloro-N-[N-cyclohexyl-N'-(2,2-dimethylpropyl)carbamimidoyl]-3-fluorobenzamide
SMILESCC(C)(C)C/N=C(\NC(=O)c1ccc(Cl)c(F)c1)NC1CCCCC1
InChIInChI=1S/C19H27ClFN3O/c1-19(2,3)12-22-18(23-14-7-5-4-6-8-14)24-17(25)13-9-10-15(20)16(21)11-13/h9-11,14H,4-8,12H2,1-3H3,(H2,22,23,24,25)
InChIKeyKMZUXLFUGFDQAE-UHFFFAOYSA-N
MW367.90 g/mol
LogP4.53
Rot. Bonds3

About 4-chloro-N-[N-cyclohexyl-N'-(2,2-dimethylpropyl)carbamimidoyl]-3-fluorobenzamide

4-chloro-N-[N-cyclohexyl-N'-(2,2-dimethylpropyl)carbamimidoyl]-3-fluorobenzamide (PubChem CID 67967003) has the molecular formula C19H27ClFN3O and a molecular weight of 367.90 g/mol. Its IUPAC name is 4-chloro-N-[N-cyclohexyl-N'-(2,2-dimethylpropyl)carbamimidoyl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-chloro-N-[N-cyclohexyl-N'-(2,2-dimethylpropyl)carbamimidoyl]-3-fluorobenzamide
PubChem CID67967003
Molecular FormulaC19H27ClFN3O
Molecular Weight367.90 g/mol
Exact Mass367.18
IUPAC Name4-chloro-N-[N-cyclohexyl-N'-(2,2-dimethylpropyl)carbamimidoyl]-3-fluorobenzamide
SMILESCC(C)(C)C/N=C(\NC(=O)c1ccc(Cl)c(F)c1)NC1CCCCC1
InChIInChI=1S/C19H27ClFN3O/c1-19(2,3)12-22-18(23-14-7-5-4-6-8-14)24-17(25)13-9-10-15(20)16(21)11-13/h9-11,14H,4-8,12H2,1-3H3,(H2,22,23,24,25)
InChIKeyKMZUXLFUGFDQAE-UHFFFAOYSA-N
XLogP4.53
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.90
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 4-chloro-N-[N-cyclohexyl-N'-(2,2-dimethylpropyl)carbamimidoyl]-3-fluorobenzamide?
The IUPAC name of 4-chloro-N-[N-cyclohexyl-N'-(2,2-dimethylpropyl)carbamimidoyl]-3-fluorobenzamide (CID 67967003) is 4-chloro-N-[N-cyclohexyl-N'-(2,2-dimethylpropyl)carbamimidoyl]-3-fluorobenzamide.
What is the SMILES notation for 4-chloro-N-[N-cyclohexyl-N'-(2,2-dimethylpropyl)carbamimidoyl]-3-fluorobenzamide?
The canonical SMILES for 4-chloro-N-[N-cyclohexyl-N'-(2,2-dimethylpropyl)carbamimidoyl]-3-fluorobenzamide is CC(C)(C)C/N=C(\NC(=O)c1ccc(Cl)c(F)c1)NC1CCCCC1.
What is the InChIKey of 4-chloro-N-[N-cyclohexyl-N'-(2,2-dimethylpropyl)carbamimidoyl]-3-fluorobenzamide?
The InChIKey is KMZUXLFUGFDQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClFN3O/c1-19(2,3)12-22-18(23-14-7-5-4-6-8-14)24-17(25)13-9-10-15(20)16(21)11-13/h9-11,14H,4-8,12H2,1-3H3,(H2,22,23,24,25).
What are the key properties of 4-chloro-N-[N-cyclohexyl-N'-(2,2-dimethylpropyl)carbamimidoyl]-3-fluorobenzamide?
4-chloro-N-[N-cyclohexyl-N'-(2,2-dimethylpropyl)carbamimidoyl]-3-fluorobenzamide has a molecular weight of 367.90 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[N-cyclohexyl-N'-(2,2-dimethylpropyl)carbamimidoyl]-3-fluorobenzamide is sourced from PubChem (CID 67967003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).