4-chloro-3-iodo-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide

C18H19ClIN3O2 — CID 46456497

IUPAC4-chloro-3-iodo-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide
SMILESCC(C)NC(=O)Nc1ccc(CNC(=O)c2ccc(Cl)c(I)c2)cc1
InChIInChI=1S/C18H19ClIN3O2/c1-11(2)22-18(25)23-14-6-3-12(4-7-14)10-21-17(24)13-5-8-15(19)16(20)9-13/h3-9,11H,10H2,1-2H3,(H,21,24)(H2,22,23,25)
InChIKeyDUUJBHDKAPASRX-UHFFFAOYSA-N
MW471.73 g/mol
LogP4.40
Rot. Bonds5

About 4-chloro-3-iodo-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide

4-chloro-3-iodo-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide (PubChem CID 46456497) has the molecular formula C18H19ClIN3O2 and a molecular weight of 471.73 g/mol. Its IUPAC name is 4-chloro-3-iodo-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-iodo-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide
PubChem CID46456497
Molecular FormulaC18H19ClIN3O2
Molecular Weight471.73 g/mol
Exact Mass471.02
IUPAC Name4-chloro-3-iodo-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide
SMILESCC(C)NC(=O)Nc1ccc(CNC(=O)c2ccc(Cl)c(I)c2)cc1
InChIInChI=1S/C18H19ClIN3O2/c1-11(2)22-18(25)23-14-6-3-12(4-7-14)10-21-17(24)13-5-8-15(19)16(20)9-13/h3-9,11H,10H2,1-2H3,(H,21,24)(H2,22,23,25)
InChIKeyDUUJBHDKAPASRX-UHFFFAOYSA-N
XLogP4.40
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.73
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide
CID 119293093
3-methoxy-4-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide
CID 46456572
N-[(4-cyanophenyl)methyl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 60506191
4-(propan-2-ylcarbamoylamino)-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 55829604
2,3,5-trichloro-6-hydroxy-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide
CID 112824262
N-[(3,4-dichlorophenyl)methyl]-N-methyl-4-(propan-2-ylcarbamoylamino)benzamide
CID 78894069
4-chloro-N-[4-(ethylcarbamoyl)phenyl]-3-iodobenzamide
CID 55802188
2-(2,5-dichlorophenyl)sulfanyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide
CID 55838406
4-(propan-2-ylcarbamoylamino)-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 55822287
3-[[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]methyl]benzamide
CID 55830520
1-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]pyrazole-4-carboxamide
CID 86986258
4-amino-5-chloro-2-methoxy-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide
CID 119730378

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-iodo-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide?
The IUPAC name of 4-chloro-3-iodo-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide (CID 46456497) is 4-chloro-3-iodo-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide.
What is the SMILES notation for 4-chloro-3-iodo-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide?
The canonical SMILES for 4-chloro-3-iodo-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide is CC(C)NC(=O)Nc1ccc(CNC(=O)c2ccc(Cl)c(I)c2)cc1.
What is the InChIKey of 4-chloro-3-iodo-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide?
The InChIKey is DUUJBHDKAPASRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClIN3O2/c1-11(2)22-18(25)23-14-6-3-12(4-7-14)10-21-17(24)13-5-8-15(19)16(20)9-13/h3-9,11H,10H2,1-2H3,(H,21,24)(H2,22,23,25).
What are the key properties of 4-chloro-3-iodo-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide?
4-chloro-3-iodo-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide has a molecular weight of 471.73 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-iodo-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide is sourced from PubChem (CID 46456497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).