N-[[1-[iodomethyl(methyl)amino]cyclopentyl]-phenylmethyl]-2,6-dimethylbenzamide

C23H29IN2O — CID 89169823

IUPACN-[[1-[iodomethyl(methyl)amino]cyclopentyl]-phenylmethyl]-2,6-dimethylbenzamide
SMILESCc1cccc(C)c1C(=O)NC(c1ccccc1)C1(N(C)CI)CCCC1
InChIInChI=1S/C23H29IN2O/c1-17-10-9-11-18(2)20(17)22(27)25-21(19-12-5-4-6-13-19)23(26(3)16-24)14-7-8-15-23/h4-6,9-13,21H,7-8,14-16H2,1-3H3,(H,25,27)
InChIKeyCKRMJUDRJQXKAA-UHFFFAOYSA-N
MW476.40 g/mol
LogP5.41
Rot. Bonds6

About N-[[1-[iodomethyl(methyl)amino]cyclopentyl]-phenylmethyl]-2,6-dimethylbenzamide

N-[[1-[iodomethyl(methyl)amino]cyclopentyl]-phenylmethyl]-2,6-dimethylbenzamide (PubChem CID 89169823) has the molecular formula C23H29IN2O and a molecular weight of 476.40 g/mol. Its IUPAC name is N-[[1-[iodomethyl(methyl)amino]cyclopentyl]-phenylmethyl]-2,6-dimethylbenzamide.

Molecular Properties

Compound NameN-[[1-[iodomethyl(methyl)amino]cyclopentyl]-phenylmethyl]-2,6-dimethylbenzamide
PubChem CID89169823
Molecular FormulaC23H29IN2O
Molecular Weight476.40 g/mol
Exact Mass476.13
IUPAC NameN-[[1-[iodomethyl(methyl)amino]cyclopentyl]-phenylmethyl]-2,6-dimethylbenzamide
SMILESCc1cccc(C)c1C(=O)NC(c1ccccc1)C1(N(C)CI)CCCC1
InChIInChI=1S/C23H29IN2O/c1-17-10-9-11-18(2)20(17)22(27)25-21(19-12-5-4-6-13-19)23(26(3)16-24)14-7-8-15-23/h4-6,9-13,21H,7-8,14-16H2,1-3H3,(H,25,27)
InChIKeyCKRMJUDRJQXKAA-UHFFFAOYSA-N
XLogP5.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.40
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[iodomethyl(methyl)amino]cyclopentyl]-phenylmethyl]-2,6-dimethylbenzamide?
The IUPAC name of N-[[1-[iodomethyl(methyl)amino]cyclopentyl]-phenylmethyl]-2,6-dimethylbenzamide (CID 89169823) is N-[[1-[iodomethyl(methyl)amino]cyclopentyl]-phenylmethyl]-2,6-dimethylbenzamide.
What is the SMILES notation for N-[[1-[iodomethyl(methyl)amino]cyclopentyl]-phenylmethyl]-2,6-dimethylbenzamide?
The canonical SMILES for N-[[1-[iodomethyl(methyl)amino]cyclopentyl]-phenylmethyl]-2,6-dimethylbenzamide is Cc1cccc(C)c1C(=O)NC(c1ccccc1)C1(N(C)CI)CCCC1.
What is the InChIKey of N-[[1-[iodomethyl(methyl)amino]cyclopentyl]-phenylmethyl]-2,6-dimethylbenzamide?
The InChIKey is CKRMJUDRJQXKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29IN2O/c1-17-10-9-11-18(2)20(17)22(27)25-21(19-12-5-4-6-13-19)23(26(3)16-24)14-7-8-15-23/h4-6,9-13,21H,7-8,14-16H2,1-3H3,(H,25,27).
What are the key properties of N-[[1-[iodomethyl(methyl)amino]cyclopentyl]-phenylmethyl]-2,6-dimethylbenzamide?
N-[[1-[iodomethyl(methyl)amino]cyclopentyl]-phenylmethyl]-2,6-dimethylbenzamide has a molecular weight of 476.40 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[iodomethyl(methyl)amino]cyclopentyl]-phenylmethyl]-2,6-dimethylbenzamide is sourced from PubChem (CID 89169823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).