N-[N'-cyclopentyl-N-[1,3-diamino-3-(4-chlorophenyl)propyl]carbamimidoyl]-3,4-difluorobenzamide

C22H26ClF2N5O — CID 118376153

IUPACN-[N'-cyclopentyl-N-[1,3-diamino-3-(4-chlorophenyl)propyl]carbamimidoyl]-3,4-difluorobenzamide
SMILESNC(CC(N)c1ccc(Cl)cc1)N/C(=N\C1CCCC1)NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C22H26ClF2N5O/c23-15-8-5-13(6-9-15)19(26)12-20(27)29-22(28-16-3-1-2-4-16)30-21(31)14-7-10-17(24)18(25)11-14/h5-11,16,19-20H,1-4,12,26-27H2,(H2,28,29,30,31)
InChIKeyKNXZNZSDCLBTCR-UHFFFAOYSA-N
MW449.93 g/mol
LogP3.61
Rot. Bonds6

About N-[N'-cyclopentyl-N-[1,3-diamino-3-(4-chlorophenyl)propyl]carbamimidoyl]-3,4-difluorobenzamide

N-[N'-cyclopentyl-N-[1,3-diamino-3-(4-chlorophenyl)propyl]carbamimidoyl]-3,4-difluorobenzamide (PubChem CID 118376153) has the molecular formula C22H26ClF2N5O and a molecular weight of 449.93 g/mol. Its IUPAC name is N-[N'-cyclopentyl-N-[1,3-diamino-3-(4-chlorophenyl)propyl]carbamimidoyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[N'-cyclopentyl-N-[1,3-diamino-3-(4-chlorophenyl)propyl]carbamimidoyl]-3,4-difluorobenzamide
PubChem CID118376153
Molecular FormulaC22H26ClF2N5O
Molecular Weight449.93 g/mol
Exact Mass449.18
IUPAC NameN-[N'-cyclopentyl-N-[1,3-diamino-3-(4-chlorophenyl)propyl]carbamimidoyl]-3,4-difluorobenzamide
SMILESNC(CC(N)c1ccc(Cl)cc1)N/C(=N\C1CCCC1)NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C22H26ClF2N5O/c23-15-8-5-13(6-9-15)19(26)12-20(27)29-22(28-16-3-1-2-4-16)30-21(31)14-7-10-17(24)18(25)11-14/h5-11,16,19-20H,1-4,12,26-27H2,(H2,28,29,30,31)
InChIKeyKNXZNZSDCLBTCR-UHFFFAOYSA-N
XLogP3.61
TPSA105.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.93
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-[N'-cyclopentyl-N-[1,3-diamino-3-(4-chlorophenyl)propyl]carbamimidoyl]-3,4-difluorobenzamide?
The IUPAC name of N-[N'-cyclopentyl-N-[1,3-diamino-3-(4-chlorophenyl)propyl]carbamimidoyl]-3,4-difluorobenzamide (CID 118376153) is N-[N'-cyclopentyl-N-[1,3-diamino-3-(4-chlorophenyl)propyl]carbamimidoyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[N'-cyclopentyl-N-[1,3-diamino-3-(4-chlorophenyl)propyl]carbamimidoyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[N'-cyclopentyl-N-[1,3-diamino-3-(4-chlorophenyl)propyl]carbamimidoyl]-3,4-difluorobenzamide is NC(CC(N)c1ccc(Cl)cc1)N/C(=N\C1CCCC1)NC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-[N'-cyclopentyl-N-[1,3-diamino-3-(4-chlorophenyl)propyl]carbamimidoyl]-3,4-difluorobenzamide?
The InChIKey is KNXZNZSDCLBTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF2N5O/c23-15-8-5-13(6-9-15)19(26)12-20(27)29-22(28-16-3-1-2-4-16)30-21(31)14-7-10-17(24)18(25)11-14/h5-11,16,19-20H,1-4,12,26-27H2,(H2,28,29,30,31).
What are the key properties of N-[N'-cyclopentyl-N-[1,3-diamino-3-(4-chlorophenyl)propyl]carbamimidoyl]-3,4-difluorobenzamide?
N-[N'-cyclopentyl-N-[1,3-diamino-3-(4-chlorophenyl)propyl]carbamimidoyl]-3,4-difluorobenzamide has a molecular weight of 449.93 g/mol, XLogP of 3.61, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-cyclopentyl-N-[1,3-diamino-3-(4-chlorophenyl)propyl]carbamimidoyl]-3,4-difluorobenzamide is sourced from PubChem (CID 118376153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).