N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-iodo-3-methylbenzamide

C20H23IN2O2 — CID 55749335

IUPACN-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-iodo-3-methylbenzamide
SMILESCCC(C)NC(=O)c1cccc(CNC(=O)c2cccc(C)c2I)c1
InChIInChI=1S/C20H23IN2O2/c1-4-14(3)23-19(24)16-9-6-8-15(11-16)12-22-20(25)17-10-5-7-13(2)18(17)21/h5-11,14H,4,12H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyDULGAWYBUDPQRI-UHFFFAOYSA-N
MW450.32 g/mol
LogP4.06
Rot. Bonds6

About N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-iodo-3-methylbenzamide

N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-iodo-3-methylbenzamide (PubChem CID 55749335) has the molecular formula C20H23IN2O2 and a molecular weight of 450.32 g/mol. Its IUPAC name is N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-iodo-3-methylbenzamide.

Molecular Properties

Compound NameN-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-iodo-3-methylbenzamide
PubChem CID55749335
Molecular FormulaC20H23IN2O2
Molecular Weight450.32 g/mol
Exact Mass450.08
IUPAC NameN-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-iodo-3-methylbenzamide
SMILESCCC(C)NC(=O)c1cccc(CNC(=O)c2cccc(C)c2I)c1
InChIInChI=1S/C20H23IN2O2/c1-4-14(3)23-19(24)16-9-6-8-15(11-16)12-22-20(25)17-10-5-7-13(2)18(17)21/h5-11,14H,4,12H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyDULGAWYBUDPQRI-UHFFFAOYSA-N
XLogP4.06
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.32
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-butan-2-yl]-3-[[[(2S)-2-methylbutanoyl]amino]methyl]benzamide
CID 94180645
3-[(3-aminopropanoylamino)methyl]-N-butan-2-ylbenzamide
CID 119287321
N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2,4-dichlorobenzamide
CID 55749266
2-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-4-fluorobenzamide
CID 47043729
4-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-chlorobenzamide
CID 55868767
3-[[(4-aminobenzoyl)amino]methyl]-N-butan-2-ylbenzamide;hydrochloride
CID 119719732
N-butan-2-yl-3-[(3-phenylpropanoylamino)methyl]benzamide
CID 47043715
3-[[[(2R)-2-aminopropanoyl]amino]methyl]-N-butan-2-ylbenzamide;hydrochloride
CID 119287336
3-(aminomethyl)-N-butan-2-ylbenzamide
CID 16778307
N-butan-2-yl-3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzamide
CID 55749265
N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-4-ethyl-5-methylthiophene-2-carboxamide
CID 55749299
N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-piperidin-1-ylsulfonylbenzamide
CID 55798245

Frequently Asked Questions

What is the IUPAC name of N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-iodo-3-methylbenzamide?
The IUPAC name of N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-iodo-3-methylbenzamide (CID 55749335) is N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-iodo-3-methylbenzamide.
What is the SMILES notation for N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-iodo-3-methylbenzamide?
The canonical SMILES for N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-iodo-3-methylbenzamide is CCC(C)NC(=O)c1cccc(CNC(=O)c2cccc(C)c2I)c1.
What is the InChIKey of N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-iodo-3-methylbenzamide?
The InChIKey is DULGAWYBUDPQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23IN2O2/c1-4-14(3)23-19(24)16-9-6-8-15(11-16)12-22-20(25)17-10-5-7-13(2)18(17)21/h5-11,14H,4,12H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-iodo-3-methylbenzamide?
N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-iodo-3-methylbenzamide has a molecular weight of 450.32 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-iodo-3-methylbenzamide is sourced from PubChem (CID 55749335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).