N-[2-(cycloheptylamino)ethyl]-2-iodo-3-methylbenzamide

C17H25IN2O — CID 103807397

IUPACN-[2-(cycloheptylamino)ethyl]-2-iodo-3-methylbenzamide
SMILESCc1cccc(C(=O)NCCNC2CCCCCC2)c1I
InChIInChI=1S/C17H25IN2O/c1-13-7-6-10-15(16(13)18)17(21)20-12-11-19-14-8-4-2-3-5-9-14/h6-7,10,14,19H,2-5,8-9,11-12H2,1H3,(H,20,21)
InChIKeyLNHGSKDCRXCPPO-UHFFFAOYSA-N
MW400.30 g/mol
LogP3.64
Rot. Bonds5

About N-[2-(cycloheptylamino)ethyl]-2-iodo-3-methylbenzamide

N-[2-(cycloheptylamino)ethyl]-2-iodo-3-methylbenzamide (PubChem CID 103807397) has the molecular formula C17H25IN2O and a molecular weight of 400.30 g/mol. Its IUPAC name is N-[2-(cycloheptylamino)ethyl]-2-iodo-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-(cycloheptylamino)ethyl]-2-iodo-3-methylbenzamide
PubChem CID103807397
Molecular FormulaC17H25IN2O
Molecular Weight400.30 g/mol
Exact Mass400.10
IUPAC NameN-[2-(cycloheptylamino)ethyl]-2-iodo-3-methylbenzamide
SMILESCc1cccc(C(=O)NCCNC2CCCCCC2)c1I
InChIInChI=1S/C17H25IN2O/c1-13-7-6-10-15(16(13)18)17(21)20-12-11-19-14-8-4-2-3-5-9-14/h6-7,10,14,19H,2-5,8-9,11-12H2,1H3,(H,20,21)
InChIKeyLNHGSKDCRXCPPO-UHFFFAOYSA-N
XLogP3.64
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.30
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[2-(cycloheptylamino)ethyl]-2-methylbenzamide
CID 81486868
N-[2-(cyclopropylamino)ethyl]-2-methylbenzamide
CID 62663478
N-(2-cyclopropylethyl)-2-iodo-3-methylbenzamide
CID 103708603
2-iodo-3-methyl-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 51118177
N-[2-(cycloheptylamino)ethyl]-2-methoxybenzamide
CID 81487134
N-[2-(cycloheptylamino)ethyl]-2-methylfuran-3-carboxamide
CID 81483390
N-[2-(cycloheptylamino)ethyl]-2-ethoxybenzamide;hydrochloride
CID 119620937
N-[(2-hydroxycyclopentyl)methyl]-2-iodo-3-methylbenzamide
CID 103696159
N-[2-(cycloheptylamino)ethyl]-2-(trifluoromethyl)benzamide
CID 119619762
N-ethyl-2-iodo-3-methylbenzamide
CID 69076024
N-[2-(cycloheptylamino)ethyl]-4-iodobenzamide
CID 115306464
2-iodo-3-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide
CID 47221536

Frequently Asked Questions

What is the IUPAC name of N-[2-(cycloheptylamino)ethyl]-2-iodo-3-methylbenzamide?
The IUPAC name of N-[2-(cycloheptylamino)ethyl]-2-iodo-3-methylbenzamide (CID 103807397) is N-[2-(cycloheptylamino)ethyl]-2-iodo-3-methylbenzamide.
What is the SMILES notation for N-[2-(cycloheptylamino)ethyl]-2-iodo-3-methylbenzamide?
The canonical SMILES for N-[2-(cycloheptylamino)ethyl]-2-iodo-3-methylbenzamide is Cc1cccc(C(=O)NCCNC2CCCCCC2)c1I.
What is the InChIKey of N-[2-(cycloheptylamino)ethyl]-2-iodo-3-methylbenzamide?
The InChIKey is LNHGSKDCRXCPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25IN2O/c1-13-7-6-10-15(16(13)18)17(21)20-12-11-19-14-8-4-2-3-5-9-14/h6-7,10,14,19H,2-5,8-9,11-12H2,1H3,(H,20,21).
What are the key properties of N-[2-(cycloheptylamino)ethyl]-2-iodo-3-methylbenzamide?
N-[2-(cycloheptylamino)ethyl]-2-iodo-3-methylbenzamide has a molecular weight of 400.30 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cycloheptylamino)ethyl]-2-iodo-3-methylbenzamide is sourced from PubChem (CID 103807397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).