N-[1-(4-fluorophenyl)ethyl]-4-imino-1-phenylcycloheptane-1-carboxamide

C22H25FN2O — CID 90916654

IUPACN-[1-(4-fluorophenyl)ethyl]-4-imino-1-phenylcycloheptane-1-carboxamide
SMILES[H]/N=C1\CCCC(C(=O)NC(C)c2ccc(F)cc2)(c2ccccc2)CC1
InChIInChI=1S/C22H25FN2O/c1-16(17-9-11-19(23)12-10-17)25-21(26)22(18-6-3-2-4-7-18)14-5-8-20(24)13-15-22/h2-4,6-7,9-12,16,24H,5,8,13-15H2,1H3,(H,25,26)/b24-20+
InChIKeyISQQANDVLLFWFZ-HIXSDJFHSA-N
MW352.45 g/mol
LogP4.92
Rot. Bonds4

About N-[1-(4-fluorophenyl)ethyl]-4-imino-1-phenylcycloheptane-1-carboxamide

N-[1-(4-fluorophenyl)ethyl]-4-imino-1-phenylcycloheptane-1-carboxamide (PubChem CID 90916654) has the molecular formula C22H25FN2O and a molecular weight of 352.45 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)ethyl]-4-imino-1-phenylcycloheptane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)ethyl]-4-imino-1-phenylcycloheptane-1-carboxamide
PubChem CID90916654
Molecular FormulaC22H25FN2O
Molecular Weight352.45 g/mol
Exact Mass352.20
IUPAC NameN-[1-(4-fluorophenyl)ethyl]-4-imino-1-phenylcycloheptane-1-carboxamide
SMILES[H]/N=C1\CCCC(C(=O)NC(C)c2ccc(F)cc2)(c2ccccc2)CC1
InChIInChI=1S/C22H25FN2O/c1-16(17-9-11-19(23)12-10-17)25-21(26)22(18-6-3-2-4-7-18)14-5-8-20(24)13-15-22/h2-4,6-7,9-12,16,24H,5,8,13-15H2,1H3,(H,25,26)/b24-20+
InChIKeyISQQANDVLLFWFZ-HIXSDJFHSA-N
XLogP4.92
TPSA52.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-methoxyphenyl)ethyl]-1-phenylcyclobutane-1-carboxamide
CID 110437540
N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[4-(methanesulfonamido)phenyl]cyclohexane-1-carboxamide
CID 95086523
N-[(1R)-1-(4-chlorophenyl)ethyl]-1-phenylcyclopropane-1-carboxamide
CID 26071120
N-[1-(4-methylsulfonylphenyl)ethyl]-1-phenylcyclopentane-1-carboxamide
CID 133165833
N-[1-(3-chlorophenyl)ethyl]-1-(4-fluorophenyl)cyclobutane-1-carboxamide
CID 46541078
N-[1-(4-cyanophenyl)ethyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 56811633
N-[(1S)-1-(4-chlorophenyl)ethyl]-1-[4-(4-fluorophenyl)benzoyl]-4-phenylpiperidine-4-carboxamide
CID 59527736
N-[(1S)-1-(4-cyanophenyl)ethyl]-1-phenylcyclopropane-1-carboxamide
CID 33361071
N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-1-phenylcyclopentane-1-carboxamide
CID 100688576
N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]-4-phenylpiperidine-4-carboxamide
CID 59527695
2-[(1-phenylcyclobutanecarbonyl)amino]propanoic acid
CID 43355416
N-[1-(4-fluorophenyl)ethyl]-4-[3-oxo-3-[4-(thiocan-4-yl)cyclooctyl]propyl]-1-phenylcyclohexane-1-carboxamide
CID 91564887

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)ethyl]-4-imino-1-phenylcycloheptane-1-carboxamide?
The IUPAC name of N-[1-(4-fluorophenyl)ethyl]-4-imino-1-phenylcycloheptane-1-carboxamide (CID 90916654) is N-[1-(4-fluorophenyl)ethyl]-4-imino-1-phenylcycloheptane-1-carboxamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)ethyl]-4-imino-1-phenylcycloheptane-1-carboxamide?
The canonical SMILES for N-[1-(4-fluorophenyl)ethyl]-4-imino-1-phenylcycloheptane-1-carboxamide is [H]/N=C1\CCCC(C(=O)NC(C)c2ccc(F)cc2)(c2ccccc2)CC1.
What is the InChIKey of N-[1-(4-fluorophenyl)ethyl]-4-imino-1-phenylcycloheptane-1-carboxamide?
The InChIKey is ISQQANDVLLFWFZ-HIXSDJFHSA-N. The full InChI is InChI=1S/C22H25FN2O/c1-16(17-9-11-19(23)12-10-17)25-21(26)22(18-6-3-2-4-7-18)14-5-8-20(24)13-15-22/h2-4,6-7,9-12,16,24H,5,8,13-15H2,1H3,(H,25,26)/b24-20+.
What are the key properties of N-[1-(4-fluorophenyl)ethyl]-4-imino-1-phenylcycloheptane-1-carboxamide?
N-[1-(4-fluorophenyl)ethyl]-4-imino-1-phenylcycloheptane-1-carboxamide has a molecular weight of 352.45 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)ethyl]-4-imino-1-phenylcycloheptane-1-carboxamide is sourced from PubChem (CID 90916654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).