N'-[2-[[2-(1-aminopropyl)-5-fluorophenyl]methyl]cyclohepten-1-yl]-2-chlorobenzenecarboximidamide

C24H29ClFN3 — CID 142126853

IUPACN'-[2-[[2-(1-aminopropyl)-5-fluorophenyl]methyl]cyclohepten-1-yl]-2-chlorobenzenecarboximidamide
SMILESCCC(N)c1ccc(F)cc1CC1=C(/N=C(\N)c2ccccc2Cl)CCCCC1
InChIInChI=1S/C24H29ClFN3/c1-2-22(27)19-13-12-18(26)15-17(19)14-16-8-4-3-5-11-23(16)29-24(28)20-9-6-7-10-21(20)25/h6-7,9-10,12-13,15,22H,2-5,8,11,14,27H2,1H3,(H2,28,29)
InChIKeyUZSTVNYCNQIAQM-UHFFFAOYSA-N
MW413.97 g/mol
LogP6.06
Rot. Bonds6

About N'-[2-[[2-(1-aminopropyl)-5-fluorophenyl]methyl]cyclohepten-1-yl]-2-chlorobenzenecarboximidamide

N'-[2-[[2-(1-aminopropyl)-5-fluorophenyl]methyl]cyclohepten-1-yl]-2-chlorobenzenecarboximidamide (PubChem CID 142126853) has the molecular formula C24H29ClFN3 and a molecular weight of 413.97 g/mol. Its IUPAC name is N'-[2-[[2-(1-aminopropyl)-5-fluorophenyl]methyl]cyclohepten-1-yl]-2-chlorobenzenecarboximidamide.

Molecular Properties

Compound NameN'-[2-[[2-(1-aminopropyl)-5-fluorophenyl]methyl]cyclohepten-1-yl]-2-chlorobenzenecarboximidamide
PubChem CID142126853
Molecular FormulaC24H29ClFN3
Molecular Weight413.97 g/mol
Exact Mass413.20
IUPAC NameN'-[2-[[2-(1-aminopropyl)-5-fluorophenyl]methyl]cyclohepten-1-yl]-2-chlorobenzenecarboximidamide
SMILESCCC(N)c1ccc(F)cc1CC1=C(/N=C(\N)c2ccccc2Cl)CCCCC1
InChIInChI=1S/C24H29ClFN3/c1-2-22(27)19-13-12-18(26)15-17(19)14-16-8-4-3-5-11-23(16)29-24(28)20-9-6-7-10-21(20)25/h6-7,9-10,12-13,15,22H,2-5,8,11,14,27H2,1H3,(H2,28,29)
InChIKeyUZSTVNYCNQIAQM-UHFFFAOYSA-N
XLogP6.06
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.97
LogP ≤ 56.06
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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Related Compounds

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5-[(2-chloro-4-fluorophenyl)methyl]-3H-isoindol-1-amine
CID 163435201
5-[(2-chloro-6-fluorophenyl)methyl]-3H-isoindol-1-amine
CID 163549400
4-(2-chloro-6-fluorophenyl)-2-fluoro-5-[(2R)-3-fluoro-2-methylpropyl]-N'-(N-methyl-C-propan-2-ylcarbonimidoyl)benzenecarboximidamide
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Frequently Asked Questions

What is the IUPAC name of N'-[2-[[2-(1-aminopropyl)-5-fluorophenyl]methyl]cyclohepten-1-yl]-2-chlorobenzenecarboximidamide?
The IUPAC name of N'-[2-[[2-(1-aminopropyl)-5-fluorophenyl]methyl]cyclohepten-1-yl]-2-chlorobenzenecarboximidamide (CID 142126853) is N'-[2-[[2-(1-aminopropyl)-5-fluorophenyl]methyl]cyclohepten-1-yl]-2-chlorobenzenecarboximidamide.
What is the SMILES notation for N'-[2-[[2-(1-aminopropyl)-5-fluorophenyl]methyl]cyclohepten-1-yl]-2-chlorobenzenecarboximidamide?
The canonical SMILES for N'-[2-[[2-(1-aminopropyl)-5-fluorophenyl]methyl]cyclohepten-1-yl]-2-chlorobenzenecarboximidamide is CCC(N)c1ccc(F)cc1CC1=C(/N=C(\N)c2ccccc2Cl)CCCCC1.
What is the InChIKey of N'-[2-[[2-(1-aminopropyl)-5-fluorophenyl]methyl]cyclohepten-1-yl]-2-chlorobenzenecarboximidamide?
The InChIKey is UZSTVNYCNQIAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN3/c1-2-22(27)19-13-12-18(26)15-17(19)14-16-8-4-3-5-11-23(16)29-24(28)20-9-6-7-10-21(20)25/h6-7,9-10,12-13,15,22H,2-5,8,11,14,27H2,1H3,(H2,28,29).
What are the key properties of N'-[2-[[2-(1-aminopropyl)-5-fluorophenyl]methyl]cyclohepten-1-yl]-2-chlorobenzenecarboximidamide?
N'-[2-[[2-(1-aminopropyl)-5-fluorophenyl]methyl]cyclohepten-1-yl]-2-chlorobenzenecarboximidamide has a molecular weight of 413.97 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[2-(1-aminopropyl)-5-fluorophenyl]methyl]cyclohepten-1-yl]-2-chlorobenzenecarboximidamide is sourced from PubChem (CID 142126853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).